Showing NP-Card for Saccharocarcin A (NP0061446)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 06:14:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 06:14:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061446 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharocarcin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharocarcin A is found in Lechevalieria aerocolonigenes subsp. antibiotica. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061446 (Saccharocarcin A)
Mrv1652304282208142D
88 97 0 0 1 0 999 V2000
3.1318 1.6629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1335 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 0.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9397 1.3351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3678 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 3.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 1.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9628 0.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5979 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -0.9043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3459 -1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6536 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -2.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7424 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -3.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3155 -3.5979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2715 -2.7740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9630 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1114 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7139 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 0.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2354 1.1655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6840 1.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5079 1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 1.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4345 0.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8097 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6337 -0.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0823 0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 0.2612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2815 -0.4735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8328 -1.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0089 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2080 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5541 0.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1788 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6275 1.6035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4514 1.5611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8266 0.8264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3780 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6505 0.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0258 0.0492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8497 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2249 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -1.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9524 -1.3778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5771 -0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5037 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1515 -2.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9001 2.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7240 2.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1726 2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9966 2.8610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3718 2.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9231 1.4339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0992 1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2984 0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1957 2.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4452 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2522 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3549 0.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7071 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 3 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
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7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
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10 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 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 2 0 0 0 0
4 22 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 6 0 0 0
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25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
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29 31 1 6 0 0 0
28 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
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17 39 1 0 0 0 0
16 40 1 1 0 0 0
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42 41 1 1 0 0 0
43 42 1 1 0 0 0
15 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
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46 47 1 0 0 0 0
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50 51 1 0 0 0 0
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49 54 1 0 0 0 0
53 55 1 1 0 0 0
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57 56 1 1 0 0 0
57 58 1 0 0 0 0
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57 62 1 0 0 0 0
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51 83 1 1 0 0 0
46 84 1 1 0 0 0
44 85 1 6 0 0 0
15 86 1 6 0 0 0
1 87 1 6 0 0 0
87 88 1 0 0 0 0
M END
3D MOL for NP0061446 (Saccharocarcin A)
RDKit 3D
189198 0 0 0 0 0 0 0 0999 V2000
7.9052 -8.3015 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7145 -7.0498 -0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8009 -5.8823 0.2651 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5410 -4.7072 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4807 -3.4787 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5870 -3.3375 -0.8991 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4810 -2.0516 -1.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9684 -0.8603 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8179 -0.2007 -2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7940 -0.0135 -0.1048 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2150 1.2838 -0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2229 1.7503 0.4803 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6654 2.8418 1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3422 4.1427 1.0617 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9477 4.5964 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8375 5.0741 1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8466 4.0251 1.1958 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1890 4.1413 2.5879 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1197 5.1191 3.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5033 5.2741 4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6368 5.8781 2.1641 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2799 2.6372 0.7047 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6261 2.7833 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3329 2.1571 -0.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2978 0.1467 0.2524 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2473 0.4244 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7689 1.2140 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5210 1.2017 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 2.2703 -1.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 0.1607 -0.5387 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4484 0.8193 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 0.8864 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 0.3076 -1.7387 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4352 -0.1359 -1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2854 0.8841 -1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3783 0.3821 -0.7671 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3015 0.8914 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5027 0.3886 1.4076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5109 1.0853 2.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7411 0.6563 0.6133 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5966 1.4576 1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8046 0.8169 1.4444 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8742 1.7373 0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2720 1.1613 1.0750 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5107 0.4134 -0.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
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-11.6771 0.2129 -1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4302 0.9043 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0526 2.3600 -2.2494 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7350 3.0122 -3.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5654 2.4912 -2.5448 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0151 3.6797 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8801 1.3636 -2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4177 0.4148 2.3599 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5999 -0.3256 2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5123 0.0165 3.2724 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.7563 0.6655 2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9260 -0.2557 2.6744 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7833 0.0868 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5531 -1.6960 2.5234 C 0 0 1 0 0 0 0 0 0 0 0 0
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-12.4618 -2.1073 3.4920 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5393 -3.0802 2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7914 -1.0596 4.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2108 -0.4296 2.6232 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.2896 -1.2454 3.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.2012 -8.4400 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.3310 -0.3993 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4834 0.9093 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8053 2.6215 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5569 2.9368 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.6369 4.2179 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2429 5.7089 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3311 4.7520 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7639 3.5159 3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9457 4.5921 5.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.6033 1.2090 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5567 -0.1912 3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9072 1.0516 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4590 -2.2953 2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8629 -1.5941 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9340 -2.6737 4.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8717 -3.5648 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9283 -2.6129 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1527 -3.8688 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9457 -1.0950 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1819 -0.6002 4.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1774 -1.8903 3.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4085 -1.9303 3.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 1.2844 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2462 3.1752 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 3.1581 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 3.4686 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1402 0.6134 -3.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 -0.7835 -4.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -1.1294 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4517 0.6117 -3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 -1.3412 -4.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 -2.3701 -4.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 -2.4191 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 -3.6775 -3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.6323 -4.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -3.7045 -2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2239 -0.2911 -3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2620 -0.3679 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5647 -1.7925 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9457 -0.2001 -3.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -4.1224 -3.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9825 -6.2823 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4058 -5.6521 -1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 85 1 0
85 84 1 0
84 86 1 1
86 87 1 0
87 88 2 0
87 81 1 0
81 82 2 0
82 83 1 0
81 79 1 0
79 80 2 0
79 77 1 0
77 78 1 6
77 76 1 0
76 74 1 0
74 75 1 0
74 73 1 0
73 71 1 0
71 72 1 0
71 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
44 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
54 65 1 0
65 66 1 0
65 67 1 0
40 68 1 0
68 69 1 0
68 70 1 0
34 33 1 0
33 32 1 0
32 31 2 0
31 30 1 0
30 28 1 0
28 29 1 0
28 27 2 0
27 25 1 0
25 26 1 0
25 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 1
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 1 0
22 24 1 0
10 8 1 0
8 9 1 0
8 7 2 0
7 6 1 0
6 5 1 0
5 4 2 0
4 3 1 0
82 84 1 0
30 77 1 0
24 12 1 0
6 84 1 0
33 76 1 0
70 36 1 0
67 42 1 0
53 46 1 0
64 56 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 0
2 93 1 0
3 94 1 1
85188 1 0
85189 1 0
83187 1 0
78184 1 0
78185 1 0
78186 1 0
76183 1 6
74179 1 1
75180 1 0
75181 1 0
75182 1 0
73177 1 0
73178 1 0
71173 1 6
72174 1 0
72175 1 0
72176 1 0
34131 1 1
36132 1 1
37133 1 0
37134 1 0
38135 1 1
39136 1 0
40137 1 6
42138 1 6
43139 1 0
43140 1 0
44141 1 1
46142 1 1
47143 1 0
47144 1 0
48145 1 0
48146 1 0
49147 1 1
50148 1 0
51149 1 6
52150 1 0
52151 1 0
52152 1 0
54153 1 1
56154 1 1
57155 1 0
57156 1 0
58157 1 1
59158 1 0
60159 1 1
61160 1 0
62161 1 1
63162 1 0
63163 1 0
63164 1 0
65165 1 6
66166 1 0
66167 1 0
66168 1 0
68169 1 6
69170 1 0
69171 1 0
69172 1 0
33130 1 6
32129 1 0
31128 1 0
30127 1 1
29124 1 0
29125 1 0
29126 1 0
27123 1 0
25119 1 1
26120 1 0
26121 1 0
26122 1 0
10102 1 1
12103 1 1
13104 1 0
13105 1 0
15106 1 0
15107 1 0
15108 1 0
16109 1 0
17110 1 6
18111 1 0
20112 1 0
20113 1 0
20114 1 0
22115 1 1
23116 1 0
23117 1 0
23118 1 0
9 99 1 0
9100 1 0
9101 1 0
7 98 1 0
6 97 1 6
5 96 1 0
4 95 1 0
M END
3D SDF for NP0061446 (Saccharocarcin A)
Mrv1652304282208142D
88 97 0 0 1 0 999 V2000
3.1318 1.6629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1335 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 0.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9397 1.3351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3678 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 3.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 1.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9628 0.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5979 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -0.9043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3459 -1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6536 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -2.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7424 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -3.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3155 -3.5979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2715 -2.7740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9630 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -4.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -4.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -4.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 -4.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 0.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2354 1.1655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6840 1.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5079 1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 1.0807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4345 0.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8097 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6337 -0.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0823 0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 0.2612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2815 -0.4735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8328 -1.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0089 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2080 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5541 0.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1788 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6275 1.6035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4514 1.5611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8266 0.8264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3780 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6505 0.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0258 0.0492 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8497 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2249 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -1.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9524 -1.3778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5771 -0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5037 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1515 -2.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9001 2.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7240 2.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1726 2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9966 2.8610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3718 2.1262 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.9231 1.4339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.0992 1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2984 0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1957 2.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4452 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2522 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3549 0.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7071 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 3 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 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 2 0 0 0 0
4 22 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 6 0 0 0
25 24 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
25 30 1 0 0 0 0
29 31 1 6 0 0 0
28 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
27 36 1 6 0 0 0
27 37 1 1 0 0 0
19 38 1 1 0 0 0
17 39 1 0 0 0 0
16 40 1 1 0 0 0
40 41 2 0 0 0 0
42 41 1 1 0 0 0
43 42 1 1 0 0 0
15 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
47 48 1 6 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
49 54 1 0 0 0 0
53 55 1 1 0 0 0
52 56 1 1 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
57 62 1 0 0 0 0
61 63 1 6 0 0 0
64 63 1 6 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
64 69 1 0 0 0 0
68 70 1 1 0 0 0
67 71 1 6 0 0 0
60 72 1 6 0 0 0
73 72 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
73 78 1 0 0 0 0
77 79 1 1 0 0 0
76 80 1 1 0 0 0
75 81 1 1 0 0 0
59 82 1 1 0 0 0
51 83 1 1 0 0 0
46 84 1 1 0 0 0
44 85 1 6 0 0 0
15 86 1 6 0 0 0
1 87 1 6 0 0 0
87 88 1 0 0 0 0
M END
> <DATABASE_ID>
NP0061446
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@H]4[C@H](C)C[C@@H](C)[C@H](O[C@H]5C[C@@H](O)[C@@H](O[C@@H]6C[C@@H](O[C@@H]7CC[C@H](O)[C@@H](C)O7)[C@@H](O[C@H]7C[C@@H](O)[C@@H](O)[C@@H](C)O7)[C@H](C)O6)[C@@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@@H](NC(C)=O)[C@H](C)O2)\C(C)=C\[C@H]3C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C67H101NO20/c1-15-41-16-17-42-24-34(6)57(87-53-29-65(13,77)61(39(11)82-53)68-40(12)69)32(4)22-30(2)44-19-18-43-55(66(44,14)62(74)54-63(75)67(42,28-41)88-64(54)76)31(3)23-33(5)58(43)84-51-26-47(72)59(37(9)80-51)85-52-27-48(83-49-21-20-45(70)35(7)78-49)60(38(10)81-52)86-50-25-46(71)56(73)36(8)79-50/h16-19,22,24,31-33,35-39,41-53,55-61,70-73,75,77H,15,20-21,23,25-29H2,1-14H3,(H,68,69)/b30-22-,34-24+/t31-,32+,33-,35-,36-,37-,38+,39+,41+,42-,43+,44-,45+,46-,47-,48-,49-,50+,51+,52-,53-,55+,56+,57+,58+,59+,60+,61+,65-,66-,67-/m1/s1
> <INCHI_KEY>
JAMDOBKUFOFTAO-LNTFTMALSA-N
> <FORMULA>
C67H101NO20
> <MOLECULAR_WEIGHT>
1240.532
> <EXACT_MASS>
1239.691694656
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
135.39177329379527
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3S,4R,6S)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18R,20R,21S,22S)-17-{[(2R,4R,5R,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
3.60
> <JCHEM_LOGP>
6.846228644403935
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.865692652101668
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5928188801446859
> <JCHEM_PKA_STRONGEST_BASIC>
-1.191804293509081
> <JCHEM_POLAR_SURFACE_AREA>
286.1499999999999
> <JCHEM_REFRACTIVITY>
322.0109999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.43e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R,6S)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18R,20R,21S,22S)-17-{[(2R,4R,5R,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0061446 (Saccharocarcin A)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 5.846 3.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.983 2.819 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.207 1.489 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.650 1.200 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.487 2.492 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.287 1.475 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 5.245 4.013 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 6.617 4.713 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 6.776 6.245 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.863 3.705 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.025 2.413 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 7.726 1.042 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 9.401 3.626 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 10.238 4.919 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 10.101 2.255 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.264 0.962 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.449 0.029 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.127 -1.701 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.442 -1.688 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.246 -2.658 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.953 -1.821 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.351 -0.333 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.516 -2.374 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 6.328 -4.196 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.037 -5.036 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.119 -6.574 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.828 -7.414 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.456 -6.716 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.373 -5.178 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 3.664 -4.338 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.001 -4.480 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 1.165 -7.556 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.208 -6.858 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.499 -7.698 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.290 -5.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.623 -8.733 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.179 -8.810 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 6.933 -0.234 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.987 -0.051 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.964 -0.409 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.502 -0.488 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.340 0.804 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 11.639 2.176 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.477 3.468 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.015 3.389 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.715 2.017 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.878 0.725 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 14.578 -0.646 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 16.116 -0.726 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.954 0.567 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.492 0.488 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.192 -0.884 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.355 -2.176 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.817 -2.097 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 19.055 -3.548 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 20.730 -0.963 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 21.568 0.329 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 20.867 1.701 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 21.705 2.993 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 23.243 2.914 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 23.943 1.543 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 23.106 0.250 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 25.481 1.463 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 26.181 0.092 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 27.719 0.013 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 28.420 -1.359 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 27.582 -2.651 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 26.044 -2.572 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 25.344 -1.200 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 25.207 -3.864 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 28.283 -4.023 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 24.080 4.206 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 25.618 4.127 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.456 5.420 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 27.994 5.340 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 28.694 3.969 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 27.857 2.677 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 26.319 2.756 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 28.557 1.305 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 30.232 3.890 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 28.831 6.633 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 21.004 4.365 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 19.329 1.780 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 16.253 1.938 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 11.776 4.839 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 10.939 3.547 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 6.298 4.142 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 5.534 5.480 0.000 0.00 0.00 C+0 CONECT 1 2 6 87 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 22 CONECT 5 4 6 7 11 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 13 CONECT 11 10 5 12 CONECT 12 11 CONECT 13 10 14 15 CONECT 14 13 CONECT 15 13 16 43 86 CONECT 16 15 17 40 CONECT 17 16 18 39 CONECT 18 17 19 CONECT 19 18 20 38 CONECT 20 19 21 24 CONECT 21 20 22 23 CONECT 22 21 4 CONECT 23 21 CONECT 24 20 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 36 37 CONECT 28 27 29 32 CONECT 29 28 30 31 CONECT 30 29 25 CONECT 31 29 CONECT 32 28 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 27 CONECT 37 27 CONECT 38 19 CONECT 39 17 CONECT 40 16 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 15 44 CONECT 44 43 45 85 CONECT 45 44 46 CONECT 46 45 47 84 CONECT 47 46 42 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 83 CONECT 52 51 53 56 CONECT 53 52 54 55 CONECT 54 53 49 CONECT 55 53 CONECT 56 52 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 82 CONECT 60 59 61 72 CONECT 61 60 62 63 CONECT 62 61 57 CONECT 63 61 64 CONECT 64 63 65 69 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 CONECT 71 67 CONECT 72 60 73 CONECT 73 72 74 78 CONECT 74 73 75 CONECT 75 74 76 81 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 77 73 CONECT 79 77 CONECT 80 76 CONECT 81 75 CONECT 82 59 CONECT 83 51 CONECT 84 46 CONECT 85 44 CONECT 86 15 CONECT 87 1 88 CONECT 88 87 MASTER 0 0 0 0 0 0 0 0 88 0 194 0 END SMILES for NP0061446 (Saccharocarcin A)CC[C@@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@H]4[C@H](C)C[C@@H](C)[C@H](O[C@H]5C[C@@H](O)[C@@H](O[C@@H]6C[C@@H](O[C@@H]7CC[C@H](O)[C@@H](C)O7)[C@@H](O[C@H]7C[C@@H](O)[C@@H](O)[C@@H](C)O7)[C@H](C)O6)[C@@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@@H](NC(C)=O)[C@H](C)O2)\C(C)=C\[C@H]3C=C1 INCHI for NP0061446 (Saccharocarcin A)InChI=1S/C67H101NO20/c1-15-41-16-17-42-24-34(6)57(87-53-29-65(13,77)61(39(11)82-53)68-40(12)69)32(4)22-30(2)44-19-18-43-55(66(44,14)62(74)54-63(75)67(42,28-41)88-64(54)76)31(3)23-33(5)58(43)84-51-26-47(72)59(37(9)80-51)85-52-27-48(83-49-21-20-45(70)35(7)78-49)60(38(10)81-52)86-50-25-46(71)56(73)36(8)79-50/h16-19,22,24,31-33,35-39,41-53,55-61,70-73,75,77H,15,20-21,23,25-29H2,1-14H3,(H,68,69)/b30-22-,34-24+/t31-,32+,33-,35-,36-,37-,38+,39+,41+,42-,43+,44-,45+,46-,47-,48-,49-,50+,51+,52-,53-,55+,56+,57+,58+,59+,60+,61+,65-,66-,67-/m1/s1 3D Structure for NP0061446 (Saccharocarcin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H101NO20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1240.5320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1239.69169 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3S,4R,6S)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18R,20R,21S,22S)-17-{[(2R,4R,5R,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3S,4R,6S)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18R,20R,21S,22S)-17-{[(2R,4R,5R,6R)-5-{[(2R,4R,5S,6S)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@H]4[C@H](C)C[C@@H](C)[C@H](O[C@H]5C[C@@H](O)[C@@H](O[C@@H]6C[C@@H](O[C@@H]7CC[C@H](O)[C@@H](C)O7)[C@@H](O[C@H]7C[C@@H](O)[C@@H](O)[C@@H](C)O7)[C@H](C)O6)[C@@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@@H](NC(C)=O)[C@H](C)O2)\C(C)=C\[C@H]3C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H101NO20/c1-15-41-16-17-42-24-34(6)57(87-53-29-65(13,77)61(39(11)82-53)68-40(12)69)32(4)22-30(2)44-19-18-43-55(66(44,14)62(74)54-63(75)67(42,28-41)88-64(54)76)31(3)23-33(5)58(43)84-51-26-47(72)59(37(9)80-51)85-52-27-48(83-49-21-20-45(70)35(7)78-49)60(38(10)81-52)86-50-25-46(71)56(73)36(8)79-50/h16-19,22,24,31-33,35-39,41-53,55-61,70-73,75,77H,15,20-21,23,25-29H2,1-14H3,(H,68,69)/b30-22-,34-24+/t31-,32+,33-,35-,36-,37-,38+,39+,41+,42-,43+,44-,45+,46-,47-,48-,49-,50+,51+,52-,53-,55+,56+,57+,58+,59+,60+,61+,65-,66-,67-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JAMDOBKUFOFTAO-LNTFTMALSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
