Showing NP-Card for Decilorubicin (NP0021968)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:12:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:37:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0021968 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Decilorubicin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Decilorubicin is found in Streptomyces and Streptomyces virginiae. It was first documented in 1983 (PMID: 6853375). Based on a literature review very few articles have been published on 4-{[(2R,3S,4R,6S)-6-{[(2S,3S,4R,6S)-6-{[(2R,3R,4S,6S)-6-{[(1S,10S,12R,21S,22S,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0²,¹⁹.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴]Pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-oxobutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0021968 (Decilorubicin)
Mrv1652307042108023D
172181 0 0 0 0 999 V2000
8.4485 -0.8800 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9920 -1.0813 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1237 -1.8779 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9122 -3.2015 0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6672 -2.9764 1.5483 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5074 -2.3453 1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7227 -3.0016 2.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3527 -3.3410 2.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3607 -3.3842 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -2.4521 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 -1.1297 2.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8193 -0.2504 2.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 0.2434 1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8132 -0.0897 1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3880 -0.7808 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 1.1031 1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 1.5995 0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2917 2.3712 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 1.9764 -0.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2978 2.2682 -2.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2879 1.0624 -3.2024 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3784 0.1644 -2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 1.2326 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7110 2.0070 -2.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 1.4280 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 1.6323 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 1.0937 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 0.3744 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1873 0.5443 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9365 -1.0225 1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7343 -0.8947 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6031 0.5732 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3671 0.9009 1.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4499 2.2920 1.9463 N 0 0 1 0 0 0 0 0 0 0 0 0
-11.1474 2.8585 2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1233 3.1199 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7986 0.3635 1.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4429 1.0017 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6705 -1.1240 1.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0289 -1.7658 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1131 -1.1758 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3685 -3.1323 -2.2657 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8618 -2.6980 -3.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8485 -3.0526 -4.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6449 -3.3722 -3.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5708 -1.1849 -3.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9847 2.5143 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6432 3.1597 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 3.6189 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 2.3000 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4854 1.7295 1.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1461 2.4396 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 2.0839 1.0416 N 0 3 0 0 0 4 0 0 0 0 0 0
6.7505 1.2908 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 3.4282 0.9591 O 0 5 0 0 0 1 0 0 0 0 0 0
6.9098 -0.8095 3.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5320 -2.1087 4.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8473 -1.8373 4.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6547 -2.7152 4.9905 N 0 3 0 0 0 4 0 0 0 0 0 0
6.2318 -3.8640 4.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2507 -2.0529 6.1211 O 0 5 0 0 0 1 0 0 0 0 0 0
10.7263 -2.2589 2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1405 -1.1451 1.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3588 0.1270 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3283 -1.2526 -0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4587 0.0734 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6947 0.4051 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6127 -0.4260 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8810 1.7794 -1.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2839 1.9171 -2.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4862 3.3037 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6288 4.2005 -2.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7549 3.5977 -3.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1494 -0.3666 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5481 -0.2476 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1073 -1.8485 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3502 -2.1557 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8912 -3.7326 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1786 -3.8379 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7635 -3.9913 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1935 -3.9389 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 -4.3459 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0354 -2.6442 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 -3.3329 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7639 -4.3875 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1807 -1.1698 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -0.2418 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -0.7043 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -0.7184 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.4192 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.8855 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 0.5968 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 0.8738 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 2.7435 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 -0.4996 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3651 0.6484 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -0.5393 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 2.1411 -5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.3110 -5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 1.2040 -4.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 3.0416 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 4.5868 -3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 4.0083 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 1.2287 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 -0.0618 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5807 0.2355 -4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7847 -1.9578 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1300 -2.6156 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2969 -1.5146 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5236 0.8012 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9989 1.1191 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8448 0.3906 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6814 2.4705 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4776 2.6724 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2177 3.9619 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8440 2.8466 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2228 3.2130 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7398 4.1695 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2942 0.4758 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6568 0.3458 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9986 -1.5852 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5014 -1.4815 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8513 -2.8756 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6645 -1.4867 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4788 -3.3273 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9122 -4.1293 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1088 -2.1640 -5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5458 -3.9215 -5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7972 -3.3720 -4.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 -4.0082 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1894 -0.9606 -4.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5343 -0.7070 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 2.4355 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 3.5097 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 4.0591 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 2.4409 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 3.3544 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 3.4655 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 2.5352 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 1.8964 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -0.3545 4.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6615 -0.1464 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5314 -2.6605 4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6279 -1.7839 5.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2405 -0.8320 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1826 -0.9223 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3214 0.0683 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8609 0.9733 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 0.3355 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2121 -1.8476 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1507 1.9945 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6374 2.5179 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9732 1.6622 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3610 1.2329 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5961 3.3156 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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3 4 1 0 0 0 0
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7 8 1 0 0 0 0
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8 10 1 0 0 0 0
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3 94 1 6 0 0 0
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5 97 1 1 0 0 0
7 98 1 1 0 0 0
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87171 1 0 0 0 0
90172 1 0 0 0 0
M CHG 4 70 1 72 -1 76 1 78 -1
M END
3D MOL for NP0021968 (Decilorubicin)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
8.4485 -0.8800 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9920 -1.0813 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1237 -1.8779 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9122 -3.2015 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6672 -2.9764 1.5483 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5074 -2.3453 1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7227 -3.0016 2.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3527 -3.3410 2.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3607 -3.3842 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -2.4521 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 -1.1297 2.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8193 -0.2504 2.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 0.2434 1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8132 -0.0897 1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3880 -0.7808 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 1.1031 1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 1.5995 0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2917 2.3712 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 1.9764 -0.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2978 2.2682 -2.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2879 1.0624 -3.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 0.1644 -2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 1.2326 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 3.1998 -2.9488 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2820 4.5492 -2.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 3.2193 -2.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.0518 1.4280 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
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-13.1233 3.1199 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
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-14.4429 1.0017 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6432 3.1597 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 3.6189 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 2.3000 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 1.7295 1.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1461 2.4396 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 2.0839 1.0416 N 0 0 0 0 0 4 0 0 0 0 0 0
6.7505 1.2908 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 3.4282 0.9591 O 0 0 0 0 0 1 0 0 0 0 0 0
6.9098 -0.8095 3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5320 -2.1087 4.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8473 -1.8373 4.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6547 -2.7152 4.9905 N 0 0 0 0 0 4 0 0 0 0 0 0
6.2318 -3.8640 4.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2507 -2.0529 6.1211 O 0 0 0 0 0 1 0 0 0 0 0 0
10.7263 -2.2589 2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1405 -1.1451 1.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3588 0.1270 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3283 -1.2526 -0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4587 0.0734 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6947 0.4051 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6127 -0.4260 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8810 1.7794 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2839 1.9171 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4862 3.3037 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6288 4.2005 -2.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7549 3.5977 -3.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.8912 -3.7326 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.0774 -4.3459 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0354 -2.6442 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1807 -1.1698 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -0.2418 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -0.7043 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -0.7184 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.4192 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.8855 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 0.5968 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 0.8738 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 2.7435 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 -0.4996 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3651 0.6484 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -0.5393 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 2.1411 -5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.3110 -5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 1.2040 -4.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 3.0416 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 4.5868 -3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 4.0083 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 1.2287 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 -0.0618 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5807 0.2355 -4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7847 -1.9578 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1300 -2.6156 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2969 -1.5146 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.9986 -1.5852 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5014 -1.4815 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8513 -2.8756 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4788 -3.3273 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5848 3.5097 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 4.0591 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 2.4409 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 3.3544 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 3.4655 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 2.5352 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 1.8964 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -0.3545 4.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6615 -0.1464 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5314 -2.6605 4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6279 -1.7839 5.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2405 -0.8320 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1826 -0.9223 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3214 0.0683 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8609 0.9733 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 0.3355 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2121 -1.8476 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1507 1.9945 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6374 2.5179 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9732 1.6622 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3610 1.2329 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5961 3.3156 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
20 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
40 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
50 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
56 58 1 0
46 59 1 0
59 60 1 0
60 61 1 0
60 62 1 6
60 63 1 0
29 64 1 0
64 65 1 1
64 66 1 0
17 67 1 0
67 68 1 0
68 69 1 0
68 70 1 6
70 71 2 0
70 72 1 0
11 73 1 0
73 74 1 0
74 75 1 0
74 76 1 1
76 77 2 0
76 78 1 0
5 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
83 84 1 0
84 85 2 0
84 86 1 0
86 87 1 0
87 88 1 0
88 89 2 0
88 90 1 0
82 3 1 0
74 7 1 0
68 13 1 0
64 19 1 0
66 26 1 0
33 28 1 0
43 36 1 0
58 48 1 0
44 32 1 0
63 39 1 0
1 91 1 0
1 92 1 0
1 93 1 0
3 94 1 6
4 95 1 0
4 96 1 0
5 97 1 1
7 98 1 1
8 99 1 1
9100 1 0
9101 1 0
9102 1 0
11103 1 6
13104 1 6
14105 1 6
15106 1 0
15107 1 0
15108 1 0
17109 1 6
19110 1 6
20111 1 1
22112 1 0
22113 1 0
22114 1 0
23115 1 0
23116 1 0
23117 1 0
24118 1 6
25119 1 0
26120 1 6
30121 1 0
31122 1 0
38123 1 0
42124 1 0
46125 1 1
48126 1 1
49127 1 0
49128 1 0
50129 1 1
52130 1 0
52131 1 0
52132 1 0
53133 1 0
53134 1 0
53135 1 0
54136 1 1
55137 1 0
56138 1 1
57139 1 0
57140 1 0
57141 1 0
59142 1 0
59143 1 0
61144 1 0
61145 1 0
61146 1 0
62147 1 0
63148 1 0
63149 1 0
65150 1 0
65151 1 0
65152 1 0
67153 1 0
67154 1 0
69155 1 0
69156 1 0
69157 1 0
73158 1 0
73159 1 0
75160 1 0
75161 1 0
75162 1 0
80163 1 1
81164 1 0
81165 1 0
81166 1 0
82167 1 1
86168 1 0
86169 1 0
87170 1 0
87171 1 0
90172 1 0
M CHG 4 70 1 72 -1 76 1 78 -1
M END
3D SDF for NP0021968 (Decilorubicin)
Mrv1652307042108023D
172181 0 0 0 0 999 V2000
8.4485 -0.8800 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9920 -1.0813 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1237 -1.8779 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9122 -3.2015 0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6672 -2.9764 1.5483 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5074 -2.3453 1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7227 -3.0016 2.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3527 -3.3410 2.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3607 -3.3842 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -2.4521 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 -1.1297 2.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8193 -0.2504 2.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 0.2434 1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8132 -0.0897 1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3880 -0.7808 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 1.1031 1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 1.5995 0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2917 2.3712 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 1.9764 -0.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2978 2.2682 -2.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2879 1.0624 -3.2024 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3784 0.1644 -2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 1.2326 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 3.1998 -2.9488 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2820 4.5492 -2.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 3.2193 -2.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7110 2.0070 -2.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 1.4280 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 1.6323 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 1.0937 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 0.3744 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 0.1792 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 0.7150 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 0.5443 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 1.0442 -3.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 -0.1844 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -0.3126 -2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 0.2229 -3.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5428 -0.9634 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7961 -1.4808 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9073 -1.3773 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2496 -1.9273 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6949 -0.7169 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 -0.5466 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 -1.0225 1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1651 -2.1285 -1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1243 -1.1457 -1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7343 -0.8947 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6031 0.5732 0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.3671 0.9009 1.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4499 2.2920 1.9463 N 0 0 1 0 0 0 0 0 0 0 0 0
-11.1474 2.8585 2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1233 3.1199 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7986 0.3635 1.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4429 1.0017 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6705 -1.1240 1.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0289 -1.7658 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1131 -1.1758 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3685 -3.1323 -2.2657 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8618 -2.6980 -3.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8485 -3.0526 -4.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6449 -3.3722 -3.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5708 -1.1849 -3.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9847 2.5143 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6432 3.1597 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 3.6189 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 2.3000 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4854 1.7295 1.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1461 2.4396 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 2.0839 1.0416 N 0 3 0 0 0 4 0 0 0 0 0 0
6.7505 1.2908 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 3.4282 0.9591 O 0 5 0 0 0 1 0 0 0 0 0 0
6.9098 -0.8095 3.5701 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5320 -2.1087 4.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8473 -1.8373 4.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6547 -2.7152 4.9905 N 0 3 0 0 0 4 0 0 0 0 0 0
6.2318 -3.8640 4.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2507 -2.0529 6.1211 O 0 5 0 0 0 1 0 0 0 0 0 0
10.7263 -2.2589 2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1405 -1.1451 1.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3588 0.1270 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3283 -1.2526 -0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4587 0.0734 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6947 0.4051 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6127 -0.4260 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8810 1.7794 -1.6155 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2839 1.9171 -2.1512 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4862 3.3037 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6288 4.2005 -2.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7549 3.5977 -3.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1494 -0.3666 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5481 -0.2476 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1073 -1.8485 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3502 -2.1557 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8912 -3.7326 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1786 -3.8379 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7635 -3.9913 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1935 -3.9389 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 -4.3459 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0354 -2.6442 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 -3.3329 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7639 -4.3875 0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1807 -1.1698 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -0.2418 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -0.7043 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -0.7184 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.4192 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.8855 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 0.5968 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 0.8738 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 2.7435 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 -0.4996 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3651 0.6484 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -0.5393 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 2.1411 -5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.3110 -5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 1.2040 -4.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 3.0416 -3.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5537 4.5868 -3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6463 4.0083 -2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 1.2287 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 -0.0618 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5807 0.2355 -4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7847 -1.9578 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1300 -2.6156 -0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2969 -1.5146 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5236 0.8012 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9989 1.1191 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8448 0.3906 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6814 2.4705 3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4776 2.6724 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2177 3.9619 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8440 2.8466 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2228 3.2130 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7398 4.1695 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2942 0.4758 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6568 0.3458 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9986 -1.5852 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.5014 -1.4815 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8513 -2.8756 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.6645 -1.4867 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4788 -3.3273 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9122 -4.1293 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1088 -2.1640 -5.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5458 -3.9215 -5.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7972 -3.3720 -4.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4424 -4.0082 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1894 -0.9606 -4.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5343 -0.7070 -3.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1687 2.4355 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5848 3.5097 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0249 4.0591 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 2.4409 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 3.3544 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 3.4655 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 2.5352 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 1.8964 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -0.3545 4.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6615 -0.1464 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5314 -2.6605 4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6279 -1.7839 5.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2405 -0.8320 4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1826 -0.9223 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3214 0.0683 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8609 0.9733 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 0.3355 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2121 -1.8476 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1507 1.9945 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6374 2.5179 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9732 1.6622 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3610 1.2329 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5961 3.3156 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
40 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
46 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 6 0 0 0
60 63 1 0 0 0 0
29 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
17 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 6 0 0 0
70 71 2 0 0 0 0
70 72 1 0 0 0 0
11 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 1 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
5 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 2 0 0 0 0
88 90 1 0 0 0 0
82 3 1 0 0 0 0
74 7 1 0 0 0 0
68 13 1 0 0 0 0
64 19 1 0 0 0 0
66 26 1 0 0 0 0
33 28 1 0 0 0 0
43 36 1 0 0 0 0
58 48 1 0 0 0 0
44 32 1 0 0 0 0
63 39 1 0 0 0 0
1 91 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
3 94 1 6 0 0 0
4 95 1 0 0 0 0
4 96 1 0 0 0 0
5 97 1 1 0 0 0
7 98 1 1 0 0 0
8 99 1 1 0 0 0
9100 1 0 0 0 0
9101 1 0 0 0 0
9102 1 0 0 0 0
11103 1 6 0 0 0
13104 1 6 0 0 0
14105 1 6 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
17109 1 6 0 0 0
19110 1 6 0 0 0
20111 1 1 0 0 0
22112 1 0 0 0 0
22113 1 0 0 0 0
22114 1 0 0 0 0
23115 1 0 0 0 0
23116 1 0 0 0 0
23117 1 0 0 0 0
24118 1 6 0 0 0
25119 1 0 0 0 0
26120 1 6 0 0 0
30121 1 0 0 0 0
31122 1 0 0 0 0
38123 1 0 0 0 0
42124 1 0 0 0 0
46125 1 1 0 0 0
48126 1 1 0 0 0
49127 1 0 0 0 0
49128 1 0 0 0 0
50129 1 1 0 0 0
52130 1 0 0 0 0
52131 1 0 0 0 0
52132 1 0 0 0 0
53133 1 0 0 0 0
53134 1 0 0 0 0
53135 1 0 0 0 0
54136 1 1 0 0 0
55137 1 0 0 0 0
56138 1 1 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
57141 1 0 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
61144 1 0 0 0 0
61145 1 0 0 0 0
61146 1 0 0 0 0
62147 1 0 0 0 0
63148 1 0 0 0 0
63149 1 0 0 0 0
65150 1 0 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
67153 1 0 0 0 0
67154 1 0 0 0 0
69155 1 0 0 0 0
69156 1 0 0 0 0
69157 1 0 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
75160 1 0 0 0 0
75161 1 0 0 0 0
75162 1 0 0 0 0
80163 1 1 0 0 0
81164 1 0 0 0 0
81165 1 0 0 0 0
81166 1 0 0 0 0
82167 1 1 0 0 0
86168 1 0 0 0 0
86169 1 0 0 0 0
87170 1 0 0 0 0
87171 1 0 0 0 0
90172 1 0 0 0 0
M CHG 4 70 1 72 -1 76 1 78 -1
M END
> <DATABASE_ID>
NP0021968
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]5([H])OC6=C(C([H])=C([H])C7=C6C(=O)C6=C(O[H])C8=C(C(O[H])=C6C7=O)[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C6([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C8([H])[H])[C@@]4(O5)C([H])([H])[H])C([H])([H])[C@@]3([N+]([O-])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([N+]([O-])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H82N4O26/c1-24-45(68)31(61(9)10)18-36(80-24)84-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)89-56-50(73)44(62(11)12)55(60(30,8)90-56)88-39-23-59(7,64(77)78)54(27(4)83-39)87-38-22-58(6,63(75)76)53(26(3)82-38)86-37-19-32(79-13)51(25(2)81-37)85-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23H2,1-13H3,(H,65,66)/t24-,25-,26+,27-,31-,32-,33+,36+,37+,38+,39+,44+,45+,50+,51+,53-,54+,55-,56+,57-,58-,59+,60+/m1/s1
> <INCHI_KEY>
REJZVZSFWFSPHT-CVDRQPDJSA-N
> <FORMULA>
C60H82N4O26
> <MOLECULAR_WEIGHT>
1275.318
> <EXACT_MASS>
1274.521728776
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
130.8226556440701
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2S,3S,4R,6S)-3-{[(2S,4R,5S,6R)-5-[(3-carboxypropanoyl)oxy]-4-methoxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3R,4S,6S)-6-{[(1S,10S,12R,21S,22S,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]oxy}-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl
> <ALOGPS_LOGP>
3.24
> <JCHEM_LOGP>
2.544627109351792
> <ALOGPS_LOGS>
-4.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
8.619829147812187
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6468878780811322
> <JCHEM_PKA_STRONGEST_BASIC>
8.026661745651827
> <JCHEM_POLAR_SURFACE_AREA>
393.17999999999995
> <JCHEM_REFRACTIVITY>
303.0062
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3S,4R,6S)-3-{[(2S,4R,5S,6R)-5-[(3-carboxypropanoyl)oxy]-4-methoxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3R,4S,6S)-6-{[(1S,10S,12R,21S,22S,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]oxy}-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0021968 (Decilorubicin)
RDKit 3D
172181 0 0 0 0 0 0 0 0999 V2000
8.4485 -0.8800 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9920 -1.0813 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1237 -1.8779 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9122 -3.2015 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6672 -2.9764 1.5483 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5074 -2.3453 1.8888 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7227 -3.0016 2.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3527 -3.3410 2.3138 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3607 -3.3842 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3676 -2.4521 2.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 -1.1297 2.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8193 -0.2504 2.6655 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2961 0.2434 1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8132 -0.0897 1.5392 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3880 -0.7808 2.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 1.1031 1.4426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3184 1.5995 0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2917 2.3712 -0.2146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 1.9764 -0.9118 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2978 2.2682 -2.4102 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2879 1.0624 -3.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 0.1644 -2.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0420 1.2326 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 3.1998 -2.9488 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2820 4.5492 -2.9153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 3.2193 -2.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7110 2.0070 -2.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0518 1.4280 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 1.6323 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3935 1.0937 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 0.3744 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4683 0.1792 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2119 0.7150 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1873 0.5443 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 1.0442 -3.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4395 -0.1844 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3531 -0.3126 -2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0629 0.2229 -3.9583 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5428 -0.9634 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7961 -1.4808 -1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9073 -1.3773 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2496 -1.9273 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6949 -0.7169 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7276 -0.5466 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 -1.0225 1.7823 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1651 -2.1285 -1.1711 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1243 -1.1457 -1.1784 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7343 -0.8947 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6031 0.5732 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3671 0.9009 1.6371 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4499 2.2920 1.9463 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1474 2.8585 2.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1233 3.1199 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7986 0.3635 1.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4429 1.0017 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.6705 -1.1240 1.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.0289 -1.7658 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1131 -1.1758 -0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3685 -3.1323 -2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8618 -2.6980 -3.6041 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.8485 -3.0526 -4.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6449 -3.3722 -3.8518 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5708 -1.1849 -3.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 2.5143 -0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6432 3.1597 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 3.6189 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 2.3000 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 1.7295 1.3791 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1461 2.4396 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 2.0839 1.0416 N 0 0 0 0 0 4 0 0 0 0 0 0
6.7505 1.2908 0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1859 3.4282 0.9591 O 0 0 0 0 0 1 0 0 0 0 0 0
6.9098 -0.8095 3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5320 -2.1087 4.0552 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8473 -1.8373 4.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6547 -2.7152 4.9905 N 0 0 0 0 0 4 0 0 0 0 0 0
6.2318 -3.8640 4.8355 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2507 -2.0529 6.1211 O 0 0 0 0 0 1 0 0 0 0 0 0
10.7263 -2.2589 2.1028 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1405 -1.1451 1.4818 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3588 0.1270 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3283 -1.2526 -0.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4587 0.0734 -0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6947 0.4051 -1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6127 -0.4260 -1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8810 1.7794 -1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2839 1.9171 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4862 3.3037 -2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6288 4.2005 -2.6409 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7549 3.5977 -3.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.1935 -3.9389 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0774 -4.3459 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0354 -2.6442 0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 -3.3329 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1807 -1.1698 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 -0.2418 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5244 -0.7043 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 -0.7184 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.4192 3.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6253 -1.8855 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 0.5968 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2063 0.8738 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3004 2.7435 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4229 -0.4996 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3651 0.6484 -2.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -0.5393 -2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 2.1411 -5.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3136 0.3110 -5.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5537 4.5868 -3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
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-15.6645 -1.4867 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4788 -3.3273 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9122 -4.1293 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0249 4.0591 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1907 2.4409 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3693 3.3544 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 3.4655 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 2.5352 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5694 1.8964 3.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 -0.3545 4.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6615 -0.1464 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5314 -2.6605 4.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6279 -1.7839 5.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.1826 -0.9223 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3214 0.0683 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8609 0.9733 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5058 0.3355 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2121 -1.8476 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1507 1.9945 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6374 2.5179 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9732 1.6622 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3610 1.2329 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5961 3.3156 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
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8 10 1 0
10 11 1 0
11 12 1 0
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13 14 1 0
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14 16 1 0
16 17 1 0
17 18 1 0
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20 21 1 0
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26 27 1 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
40 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
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50 54 1 0
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56 57 1 0
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46 59 1 0
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60 62 1 6
60 63 1 0
29 64 1 0
64 65 1 1
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17 67 1 0
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68 70 1 6
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82 3 1 0
74 7 1 0
68 13 1 0
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33 28 1 0
43 36 1 0
58 48 1 0
44 32 1 0
63 39 1 0
1 91 1 0
1 92 1 0
1 93 1 0
3 94 1 6
4 95 1 0
4 96 1 0
5 97 1 1
7 98 1 1
8 99 1 1
9100 1 0
9101 1 0
9102 1 0
11103 1 6
13104 1 6
14105 1 6
15106 1 0
15107 1 0
15108 1 0
17109 1 6
19110 1 6
20111 1 1
22112 1 0
22113 1 0
22114 1 0
23115 1 0
23116 1 0
23117 1 0
24118 1 6
25119 1 0
26120 1 6
30121 1 0
31122 1 0
38123 1 0
42124 1 0
46125 1 1
48126 1 1
49127 1 0
49128 1 0
50129 1 1
52130 1 0
52131 1 0
52132 1 0
53133 1 0
53134 1 0
53135 1 0
54136 1 1
55137 1 0
56138 1 1
57139 1 0
57140 1 0
57141 1 0
59142 1 0
59143 1 0
61144 1 0
61145 1 0
61146 1 0
62147 1 0
63148 1 0
63149 1 0
65150 1 0
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80163 1 1
81164 1 0
81165 1 0
81166 1 0
82167 1 1
86168 1 0
86169 1 0
87170 1 0
87171 1 0
90172 1 0
M CHG 4 70 1 72 -1 76 1 78 -1
M END
PDB for NP0021968 (Decilorubicin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 8.448 -0.880 -1.787 0.00 0.00 C+0 HETATM 2 O UNK 0 8.992 -1.081 -0.547 0.00 0.00 O+0 HETATM 3 C UNK 0 10.124 -1.878 -0.659 0.00 0.00 C+0 HETATM 4 C UNK 0 9.912 -3.201 0.097 0.00 0.00 C+0 HETATM 5 C UNK 0 9.667 -2.976 1.548 0.00 0.00 C+0 HETATM 6 O UNK 0 8.507 -2.345 1.889 0.00 0.00 O+0 HETATM 7 C UNK 0 7.723 -3.002 2.851 0.00 0.00 C+0 HETATM 8 C UNK 0 6.353 -3.341 2.314 0.00 0.00 C+0 HETATM 9 C UNK 0 6.361 -3.384 0.792 0.00 0.00 C+0 HETATM 10 O UNK 0 5.368 -2.452 2.797 0.00 0.00 O+0 HETATM 11 C UNK 0 5.862 -1.130 2.560 0.00 0.00 C+0 HETATM 12 O UNK 0 4.819 -0.250 2.666 0.00 0.00 O+0 HETATM 13 C UNK 0 4.296 0.243 1.497 0.00 0.00 C+0 HETATM 14 C UNK 0 2.813 -0.090 1.539 0.00 0.00 C+0 HETATM 15 C UNK 0 2.388 -0.781 2.805 0.00 0.00 C+0 HETATM 16 O UNK 0 2.063 1.103 1.443 0.00 0.00 O+0 HETATM 17 C UNK 0 2.318 1.599 0.103 0.00 0.00 C+0 HETATM 18 O UNK 0 1.292 2.371 -0.215 0.00 0.00 O+0 HETATM 19 C UNK 0 0.185 1.976 -0.912 0.00 0.00 C+0 HETATM 20 C UNK 0 0.298 2.268 -2.410 0.00 0.00 C+0 HETATM 21 N UNK 0 0.288 1.062 -3.202 0.00 0.00 N+0 HETATM 22 C UNK 0 1.378 0.164 -2.987 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.042 1.233 -4.582 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.723 3.200 -2.949 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.282 4.549 -2.915 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.992 3.219 -2.120 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.711 2.007 -2.164 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.052 1.428 -0.944 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.128 1.632 0.091 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.393 1.094 1.313 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.563 0.374 1.478 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.468 0.179 0.463 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.212 0.715 -0.780 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.187 0.544 -1.881 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.914 1.044 -3.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.439 -0.184 -1.690 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.353 -0.313 -2.738 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.063 0.223 -3.958 0.00 0.00 O+0 HETATM 39 C UNK 0 -8.543 -0.963 -2.575 0.00 0.00 C+0 HETATM 40 C UNK 0 -8.796 -1.481 -1.335 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.907 -1.377 -0.265 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.250 -1.927 0.926 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.695 -0.717 -0.438 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.728 -0.547 0.638 0.00 0.00 C+0 HETATM 45 O UNK 0 -5.936 -1.022 1.782 0.00 0.00 O+0 HETATM 46 C UNK 0 -10.165 -2.128 -1.171 0.00 0.00 C+0 HETATM 47 O UNK 0 -11.124 -1.146 -1.178 0.00 0.00 O+0 HETATM 48 C UNK 0 -11.734 -0.895 0.048 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.603 0.573 0.398 0.00 0.00 C+0 HETATM 50 C UNK 0 -12.367 0.901 1.637 0.00 0.00 C+0 HETATM 51 N UNK 0 -12.450 2.292 1.946 0.00 0.00 N+0 HETATM 52 C UNK 0 -11.147 2.858 2.213 0.00 0.00 C+0 HETATM 53 C UNK 0 -13.123 3.120 0.993 0.00 0.00 C+0 HETATM 54 C UNK 0 -13.799 0.364 1.563 0.00 0.00 C+0 HETATM 55 O UNK 0 -14.443 1.002 0.521 0.00 0.00 O+0 HETATM 56 C UNK 0 -13.671 -1.124 1.229 0.00 0.00 C+0 HETATM 57 C UNK 0 -15.029 -1.766 1.164 0.00 0.00 C+0 HETATM 58 O UNK 0 -13.113 -1.176 -0.068 0.00 0.00 O+0 HETATM 59 C UNK 0 -10.368 -3.132 -2.266 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.862 -2.698 -3.604 0.00 0.00 C+0 HETATM 61 C UNK 0 -10.848 -3.053 -4.690 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.645 -3.372 -3.852 0.00 0.00 O+0 HETATM 63 C UNK 0 -9.571 -1.185 -3.623 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.985 2.514 -0.223 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.643 3.160 1.154 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.586 3.619 -0.878 0.00 0.00 O+0 HETATM 67 C UNK 0 3.630 2.300 0.261 0.00 0.00 C+0 HETATM 68 C UNK 0 4.485 1.730 1.379 0.00 0.00 C+0 HETATM 69 C UNK 0 4.146 2.440 2.666 0.00 0.00 C+0 HETATM 70 N UNK 0 5.837 2.084 1.042 0.00 0.00 N+1 HETATM 71 O UNK 0 6.750 1.291 0.800 0.00 0.00 O+0 HETATM 72 O UNK 0 6.186 3.428 0.959 0.00 0.00 O-1 HETATM 73 C UNK 0 6.910 -0.810 3.570 0.00 0.00 C+0 HETATM 74 C UNK 0 7.532 -2.109 4.055 0.00 0.00 C+0 HETATM 75 C UNK 0 8.847 -1.837 4.766 0.00 0.00 C+0 HETATM 76 N UNK 0 6.655 -2.715 4.990 0.00 0.00 N+1 HETATM 77 O UNK 0 6.232 -3.864 4.835 0.00 0.00 O+0 HETATM 78 O UNK 0 6.251 -2.053 6.121 0.00 0.00 O-1 HETATM 79 O UNK 0 10.726 -2.259 2.103 0.00 0.00 O+0 HETATM 80 C UNK 0 11.140 -1.145 1.482 0.00 0.00 C+0 HETATM 81 C UNK 0 10.359 0.127 1.811 0.00 0.00 C+0 HETATM 82 C UNK 0 11.328 -1.253 -0.033 0.00 0.00 C+0 HETATM 83 O UNK 0 11.459 0.073 -0.508 0.00 0.00 O+0 HETATM 84 C UNK 0 12.695 0.405 -1.104 0.00 0.00 C+0 HETATM 85 O UNK 0 13.613 -0.426 -1.202 0.00 0.00 O+0 HETATM 86 C UNK 0 12.881 1.779 -1.615 0.00 0.00 C+0 HETATM 87 C UNK 0 14.284 1.917 -2.151 0.00 0.00 C+0 HETATM 88 C UNK 0 14.486 3.304 -2.658 0.00 0.00 C+0 HETATM 89 O UNK 0 13.629 4.200 -2.641 0.00 0.00 O+0 HETATM 90 O UNK 0 15.755 3.598 -3.194 0.00 0.00 O+0 HETATM 91 H UNK 0 9.149 -0.367 -2.475 0.00 0.00 H+0 HETATM 92 H UNK 0 7.548 -0.248 -1.684 0.00 0.00 H+0 HETATM 93 H UNK 0 8.107 -1.849 -2.203 0.00 0.00 H+0 HETATM 94 H UNK 0 10.350 -2.156 -1.696 0.00 0.00 H+0 HETATM 95 H UNK 0 10.891 -3.733 0.001 0.00 0.00 H+0 HETATM 96 H UNK 0 9.179 -3.838 -0.395 0.00 0.00 H+0 HETATM 97 H UNK 0 9.764 -3.991 2.063 0.00 0.00 H+0 HETATM 98 H UNK 0 8.194 -3.939 3.191 0.00 0.00 H+0 HETATM 99 H UNK 0 6.077 -4.346 2.637 0.00 0.00 H+0 HETATM 100 H UNK 0 7.035 -2.644 0.366 0.00 0.00 H+0 HETATM 101 H UNK 0 5.324 -3.333 0.452 0.00 0.00 H+0 HETATM 102 H UNK 0 6.764 -4.388 0.489 0.00 0.00 H+0 HETATM 103 H UNK 0 6.181 -1.170 1.498 0.00 0.00 H+0 HETATM 104 H UNK 0 4.774 -0.242 0.639 0.00 0.00 H+0 HETATM 105 H UNK 0 2.524 -0.704 0.682 0.00 0.00 H+0 HETATM 106 H UNK 0 1.289 -0.718 2.930 0.00 0.00 H+0 HETATM 107 H UNK 0 2.917 -0.419 3.711 0.00 0.00 H+0 HETATM 108 H UNK 0 2.625 -1.886 2.765 0.00 0.00 H+0 HETATM 109 H UNK 0 2.359 0.597 -0.409 0.00 0.00 H+0 HETATM 110 H UNK 0 0.206 0.874 -0.906 0.00 0.00 H+0 HETATM 111 H UNK 0 1.300 2.744 -2.631 0.00 0.00 H+0 HETATM 112 H UNK 0 1.423 -0.500 -3.899 0.00 0.00 H+0 HETATM 113 H UNK 0 2.365 0.648 -2.920 0.00 0.00 H+0 HETATM 114 H UNK 0 1.169 -0.539 -2.142 0.00 0.00 H+0 HETATM 115 H UNK 0 0.341 2.141 -5.059 0.00 0.00 H+0 HETATM 116 H UNK 0 0.314 0.311 -5.155 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.142 1.204 -4.700 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.059 3.042 -3.983 0.00 0.00 H+0 HETATM 119 H UNK 0 0.554 4.587 -3.410 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.646 4.008 -2.555 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.700 1.229 2.121 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.782 -0.062 2.456 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.581 0.236 -4.798 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.785 -1.958 1.749 0.00 0.00 H+0 HETATM 125 H UNK 0 -10.130 -2.616 -0.193 0.00 0.00 H+0 HETATM 126 H UNK 0 -11.297 -1.515 0.836 0.00 0.00 H+0 HETATM 127 H UNK 0 -10.524 0.801 0.547 0.00 0.00 H+0 HETATM 128 H UNK 0 -11.999 1.119 -0.501 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.845 0.391 2.490 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.681 2.470 3.140 0.00 0.00 H+0 HETATM 131 H UNK 0 -10.478 2.672 1.355 0.00 0.00 H+0 HETATM 132 H UNK 0 -11.218 3.962 2.347 0.00 0.00 H+0 HETATM 133 H UNK 0 -12.844 2.847 -0.032 0.00 0.00 H+0 HETATM 134 H UNK 0 -14.223 3.213 1.156 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.740 4.170 1.151 0.00 0.00 H+0 HETATM 136 H UNK 0 -14.294 0.476 2.530 0.00 0.00 H+0 HETATM 137 H UNK 0 -14.657 0.346 -0.198 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.999 -1.585 1.965 0.00 0.00 H+0 HETATM 139 H UNK 0 -15.501 -1.482 0.208 0.00 0.00 H+0 HETATM 140 H UNK 0 -14.851 -2.876 1.139 0.00 0.00 H+0 HETATM 141 H UNK 0 -15.665 -1.487 2.036 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.479 -3.327 -2.380 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.912 -4.129 -2.040 0.00 0.00 H+0 HETATM 144 H UNK 0 -11.109 -2.164 -5.299 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.546 -3.922 -5.299 0.00 0.00 H+0 HETATM 146 H UNK 0 -11.797 -3.372 -4.183 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.442 -4.008 -3.123 0.00 0.00 H+0 HETATM 148 H UNK 0 -9.189 -0.961 -4.644 0.00 0.00 H+0 HETATM 149 H UNK 0 -10.534 -0.707 -3.404 0.00 0.00 H+0 HETATM 150 H UNK 0 -0.169 2.436 1.800 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.585 3.510 1.629 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.025 4.059 1.005 0.00 0.00 H+0 HETATM 153 H UNK 0 4.191 2.441 -0.685 0.00 0.00 H+0 HETATM 154 H UNK 0 3.369 3.354 0.588 0.00 0.00 H+0 HETATM 155 H UNK 0 4.569 3.466 2.723 0.00 0.00 H+0 HETATM 156 H UNK 0 3.070 2.535 2.879 0.00 0.00 H+0 HETATM 157 H UNK 0 4.569 1.896 3.554 0.00 0.00 H+0 HETATM 158 H UNK 0 6.454 -0.355 4.481 0.00 0.00 H+0 HETATM 159 H UNK 0 7.662 -0.146 3.161 0.00 0.00 H+0 HETATM 160 H UNK 0 9.531 -2.660 4.592 0.00 0.00 H+0 HETATM 161 H UNK 0 8.628 -1.784 5.849 0.00 0.00 H+0 HETATM 162 H UNK 0 9.241 -0.832 4.504 0.00 0.00 H+0 HETATM 163 H UNK 0 12.183 -0.922 1.866 0.00 0.00 H+0 HETATM 164 H UNK 0 9.321 0.068 1.499 0.00 0.00 H+0 HETATM 165 H UNK 0 10.861 0.973 1.278 0.00 0.00 H+0 HETATM 166 H UNK 0 10.506 0.336 2.882 0.00 0.00 H+0 HETATM 167 H UNK 0 12.212 -1.848 -0.208 0.00 0.00 H+0 HETATM 168 H UNK 0 12.151 1.994 -2.442 0.00 0.00 H+0 HETATM 169 H UNK 0 12.637 2.518 -0.815 0.00 0.00 H+0 HETATM 170 H UNK 0 14.973 1.662 -1.324 0.00 0.00 H+0 HETATM 171 H UNK 0 14.361 1.233 -3.024 0.00 0.00 H+0 HETATM 172 H UNK 0 16.596 3.316 -2.698 0.00 0.00 H+0 CONECT 1 2 91 92 93 CONECT 2 1 3 CONECT 3 2 4 82 94 CONECT 4 3 5 95 96 CONECT 5 4 6 79 97 CONECT 6 5 7 CONECT 7 6 8 74 98 CONECT 8 7 9 10 99 CONECT 9 8 100 101 102 CONECT 10 8 11 CONECT 11 10 12 73 103 CONECT 12 11 13 CONECT 13 12 14 68 104 CONECT 14 13 15 16 105 CONECT 15 14 106 107 108 CONECT 16 14 17 CONECT 17 16 18 67 109 CONECT 18 17 19 CONECT 19 18 20 64 110 CONECT 20 19 21 24 111 CONECT 21 20 22 23 CONECT 22 21 112 113 114 CONECT 23 21 115 116 117 CONECT 24 20 25 26 118 CONECT 25 24 119 CONECT 26 24 27 66 120 CONECT 27 26 28 CONECT 28 27 29 33 CONECT 29 28 30 64 CONECT 30 29 31 121 CONECT 31 30 32 122 CONECT 32 31 33 44 CONECT 33 32 34 28 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 43 CONECT 37 36 38 39 CONECT 38 37 123 CONECT 39 37 40 63 CONECT 40 39 41 46 CONECT 41 40 42 43 CONECT 42 41 124 CONECT 43 41 44 36 CONECT 44 43 45 32 CONECT 45 44 CONECT 46 40 47 59 125 CONECT 47 46 48 CONECT 48 47 49 58 126 CONECT 49 48 50 127 128 CONECT 50 49 51 54 129 CONECT 51 50 52 53 CONECT 52 51 130 131 132 CONECT 53 51 133 134 135 CONECT 54 50 55 56 136 CONECT 55 54 137 CONECT 56 54 57 58 138 CONECT 57 56 139 140 141 CONECT 58 56 48 CONECT 59 46 60 142 143 CONECT 60 59 61 62 63 CONECT 61 60 144 145 146 CONECT 62 60 147 CONECT 63 60 39 148 149 CONECT 64 29 65 66 19 CONECT 65 64 150 151 152 CONECT 66 64 26 CONECT 67 17 68 153 154 CONECT 68 67 69 70 13 CONECT 69 68 155 156 157 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 CONECT 73 11 74 158 159 CONECT 74 73 75 76 7 CONECT 75 74 160 161 162 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 CONECT 79 5 80 CONECT 80 79 81 82 163 CONECT 81 80 164 165 166 CONECT 82 80 83 3 167 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 87 168 169 CONECT 87 86 88 170 171 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 172 CONECT 91 1 CONECT 92 1 CONECT 93 1 CONECT 94 3 CONECT 95 4 CONECT 96 4 CONECT 97 5 CONECT 98 7 CONECT 99 8 CONECT 100 9 CONECT 101 9 CONECT 102 9 CONECT 103 11 CONECT 104 13 CONECT 105 14 CONECT 106 15 CONECT 107 15 CONECT 108 15 CONECT 109 17 CONECT 110 19 CONECT 111 20 CONECT 112 22 CONECT 113 22 CONECT 114 22 CONECT 115 23 CONECT 116 23 CONECT 117 23 CONECT 118 24 CONECT 119 25 CONECT 120 26 CONECT 121 30 CONECT 122 31 CONECT 123 38 CONECT 124 42 CONECT 125 46 CONECT 126 48 CONECT 127 49 CONECT 128 49 CONECT 129 50 CONECT 130 52 CONECT 131 52 CONECT 132 52 CONECT 133 53 CONECT 134 53 CONECT 135 53 CONECT 136 54 CONECT 137 55 CONECT 138 56 CONECT 139 57 CONECT 140 57 CONECT 141 57 CONECT 142 59 CONECT 143 59 CONECT 144 61 CONECT 145 61 CONECT 146 61 CONECT 147 62 CONECT 148 63 CONECT 149 63 CONECT 150 65 CONECT 151 65 CONECT 152 65 CONECT 153 67 CONECT 154 67 CONECT 155 69 CONECT 156 69 CONECT 157 69 CONECT 158 73 CONECT 159 73 CONECT 160 75 CONECT 161 75 CONECT 162 75 CONECT 163 80 CONECT 164 81 CONECT 165 81 CONECT 166 81 CONECT 167 82 CONECT 168 86 CONECT 169 86 CONECT 170 87 CONECT 171 87 CONECT 172 90 MASTER 0 0 0 0 0 0 0 0 172 0 362 0 END SMILES for NP0021968 (Decilorubicin)[H]OC(=O)C([H])([H])C([H])([H])C(=O)O[C@@]1([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]5([H])OC6=C(C([H])=C([H])C7=C6C(=O)C6=C(O[H])C8=C(C(O[H])=C6C7=O)[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C6([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C8([H])[H])[C@@]4(O5)C([H])([H])[H])C([H])([H])[C@@]3([N+]([O-])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]2([N+]([O-])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H] INCHI for NP0021968 (Decilorubicin)InChI=1S/C60H82N4O26/c1-24-45(68)31(61(9)10)18-36(80-24)84-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)89-56-50(73)44(62(11)12)55(60(30,8)90-56)88-39-23-59(7,64(77)78)54(27(4)83-39)87-38-22-58(6,63(75)76)53(26(3)82-38)86-37-19-32(79-13)51(25(2)81-37)85-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23H2,1-13H3,(H,65,66)/t24-,25-,26+,27-,31-,32-,33+,36+,37+,38+,39+,44+,45+,50+,51+,53-,54+,55-,56+,57-,58-,59+,60+/m1/s1 3D Structure for NP0021968 (Decilorubicin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H82N4O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1275.3180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1274.52173 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(2S,3S,4R,6S)-3-{[(2S,4R,5S,6R)-5-[(3-carboxypropanoyl)oxy]-4-methoxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3R,4S,6S)-6-{[(1S,10S,12R,21S,22S,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]oxy}-2,4-dimethyloxan-4-yl]nitro}-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2S,3S,4R,6S)-3-{[(2S,4R,5S,6R)-5-[(3-carboxypropanoyl)oxy]-4-methoxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3R,4S,6S)-6-{[(1S,10S,12R,21S,22S,23S,24R)-23-(dimethylamino)-10-{[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-8,12,15,22-tetrahydroxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2(19),3,5(18),7,9(14),15-hexaen-24-yl]oxy}-2,4-dimethyl-4-nitrooxan-3-yl]oxy}-2,4-dimethyloxan-4-ylnitro]-lambda1-oxidanyl | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1C[C@H](O[C@@H]2[C@H](C)O[C@H](C[C@@]2(C)[N+]([O-])=O)O[C@H]2[C@@H](C)O[C@H](C[C@]2(C)[N+]([O-])=O)O[C@@H]2[C@H]([C@H](O)[C@H]3OC4=C(C=CC5=C4C(=O)C4=C(C(O)=C6[C@H](C[C@](C)(O)CC6=C4O)O[C@H]4C[C@H]([C@@H](O)[C@@H](C)O4)N(C)C)C5=O)[C@]2(C)O3)N(C)C)O[C@H](C)[C@@H]1OC(=O)CCC(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H82N4O26/c1-24-45(68)31(61(9)10)18-36(80-24)84-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)89-56-50(73)44(62(11)12)55(60(30,8)90-56)88-39-23-59(7,64(77)78)54(27(4)83-39)87-38-22-58(6,63(75)76)53(26(3)82-38)86-37-19-32(79-13)51(25(2)81-37)85-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23H2,1-13H3,(H,65,66)/t24-,25-,26+,27-,31-,32-,33+,36+,37+,38+,39+,44+,45+,50+,51+,53-,54+,55-,56+,57-,58-,59+,60+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | REJZVZSFWFSPHT-CVDRQPDJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA020960 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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