Showing NP-Card for Saccharosacrin F (NP0023418)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:30:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023418 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharosacrin F | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharosacrin F is found in Saccharothrix. It was first documented in 1997 (PMID: 9099220). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023418 (Saccharosacrin F)
Mrv1652307042108183D
191200 0 0 0 0 999 V2000
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M END
3D MOL for NP0023418 (Saccharosacrin F)
RDKit 3D
191200 0 0 0 0 0 0 0 0999 V2000
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13.6764 4.9037 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.7499 4.9561 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.4602 2.9034 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
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80189 1 0
86190 1 0
86191 1 0
M END
3D SDF for NP0023418 (Saccharosacrin F)
Mrv1652307042108183D
191200 0 0 0 0 999 V2000
-5.3027 -6.1099 -2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 -6.2146 -1.0686 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0181 -5.7021 -0.8757 C 0 0 2 0 0 0 0 0 0 0 0 0
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-9.1032 -2.7149 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4829 5.5198 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.4774 4.3286 1.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.9682 0.5788 0.5972 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.6653 1.5987 -0.8651 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8023 0.3334 -1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1830 0.3169 -2.7382 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5066 -0.3764 -2.9650 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4316 -1.7430 -2.3706 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.6051 1.5919 0.3564 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5932 2.8014 1.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8399 3.3953 0.9485 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.2272 5.1529 0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9853 4.3525 -0.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8776 5.2761 1.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2550 5.3462 1.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6309 4.0655 2.2301 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4919 2.8874 1.8639 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2846 3.7812 2.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1743 0.4282 1.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9245 0.8637 2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 -0.2554 0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 0.1675 0.5042 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7741 1.3168 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 -0.6954 -0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -3.9751 1.7775 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5720 -3.8320 3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2440 -4.6188 1.8010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3211 -4.0685 0.9282 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1325 -4.8863 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 -2.6682 0.5318 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1169 -1.6387 1.3420 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2351 -1.0966 2.4826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 -2.4298 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7248 -3.1384 3.1863 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3790 -2.5996 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1812 -3.8858 1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8178 -5.0308 2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4494 -3.4227 1.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9891 -2.4367 0.1975 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2249 -3.2734 -0.7225 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2826 -1.6157 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7111 -0.4491 1.3786 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2465 -6.2002 -3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 -6.8976 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 -5.1241 -2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 -7.3135 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8586 -5.7006 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4769 -5.9530 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6329 -6.3082 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 -4.3303 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3758 -4.6794 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1351 -2.4970 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5071 -0.8718 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4838 -2.0545 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3829 0.4872 -3.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0027 -0.3553 -4.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8855 1.3617 -3.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7710 1.8548 -2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6005 3.1814 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7588 3.1143 -1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0847 2.2142 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5748 5.2661 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4632 5.7809 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2231 6.3217 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6580 4.5111 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1812 3.7519 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8434 6.3928 1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1335 8.0321 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2417 7.5113 4.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2965 7.9803 2.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5363 4.3643 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6750 1.5796 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6515 2.5478 3.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1314 2.0927 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4733 -0.4644 -1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 0.1472 -3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 0.9236 -2.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 1.8778 -2.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 2.4077 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 2.4785 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 1.6051 2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6689 0.9642 2.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7241 -0.9769 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8110 0.9914 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0329 -0.4089 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 -2.7622 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2821 -1.8295 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 -1.0858 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 -3.4761 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2925 -2.3361 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1942 -2.5703 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5143 -2.1405 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2246 0.0296 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7980 0.9439 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2261 2.7239 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5592 1.7817 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8585 2.4313 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3021 1.3818 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3674 0.2223 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6410 -0.4778 -4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6962 -1.7798 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2427 -2.3502 -2.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2463 -3.3784 -2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0007 -2.9711 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1428 -1.9413 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1007 -3.2722 -5.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 -1.6562 -5.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5448 -2.2827 -5.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6171 1.4143 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5459 2.7187 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4360 4.4329 -0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1744 5.4343 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2021 6.1687 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6764 4.9037 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5549 6.1725 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7499 4.9561 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9029 4.3470 3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9517 1.9531 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7603 2.8771 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4602 2.9034 2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0189 -0.2885 1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8646 1.9651 2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0313 0.3759 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7707 0.5770 3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1482 0.6196 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 1.6185 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2723 1.0431 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2165 2.2245 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 -4.6429 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1184 -4.3073 3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5716 -2.7407 3.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -4.2940 3.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 -5.7286 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6493 -4.6973 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -4.3880 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7596 -4.4805 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0440 -4.8150 -0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 -5.9198 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8380 -2.6289 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9712 -0.6559 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7915 -1.9307 3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5576 -0.3136 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0916 -4.0069 3.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 -2.7029 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4190 -3.8063 -0.1415 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 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 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
15 16 1 0 0 0 0
15 17 1 1 0 0 0
15 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
20 22 2 0 0 0 0
18 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
11 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 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 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 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
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
44 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
54 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
40 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
35 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 1 0 0 0
77 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 2 0 0 0 0
81 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
85 84 1 1 0 0 0
85 86 1 0 0 0 0
85 87 1 0 0 0 0
87 88 2 0 0 0 0
86 4 1 0 0 0 0
85 7 1 0 0 0 0
25 13 1 0 0 0 0
77 31 1 0 0 0 0
87 81 1 0 0 0 0
76 34 1 0 0 0 0
70 37 1 0 0 0 0
67 42 1 0 0 0 0
53 46 1 0 0 0 0
64 56 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 0 0 0 0
2 93 1 0 0 0 0
3 94 1 0 0 0 0
3 95 1 0 0 0 0
4 96 1 6 0 0 0
5 97 1 0 0 0 0
6 98 1 0 0 0 0
7 99 1 1 0 0 0
8100 1 0 0 0 0
10101 1 0 0 0 0
10102 1 0 0 0 0
10103 1 0 0 0 0
11104 1 6 0 0 0
13105 1 6 0 0 0
14106 1 0 0 0 0
14107 1 0 0 0 0
16108 1 0 0 0 0
16109 1 0 0 0 0
16110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 1 0 0 0
19113 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
23117 1 1 0 0 0
24118 1 0 0 0 0
24119 1 0 0 0 0
24120 1 0 0 0 0
26121 1 1 0 0 0
27122 1 0 0 0 0
27123 1 0 0 0 0
27124 1 0 0 0 0
28125 1 0 0 0 0
30126 1 0 0 0 0
30127 1 0 0 0 0
30128 1 0 0 0 0
31129 1 6 0 0 0
32130 1 0 0 0 0
33131 1 0 0 0 0
34132 1 6 0 0 0
35133 1 1 0 0 0
37134 1 1 0 0 0
38135 1 0 0 0 0
38136 1 0 0 0 0
39137 1 0 0 0 0
39138 1 0 0 0 0
40139 1 1 0 0 0
42140 1 1 0 0 0
43141 1 0 0 0 0
43142 1 0 0 0 0
44143 1 6 0 0 0
46144 1 6 0 0 0
47145 1 0 0 0 0
47146 1 0 0 0 0
48147 1 0 0 0 0
48148 1 0 0 0 0
49149 1 6 0 0 0
50150 1 0 0 0 0
51151 1 1 0 0 0
52152 1 0 0 0 0
52153 1 0 0 0 0
52154 1 0 0 0 0
54155 1 6 0 0 0
56156 1 6 0 0 0
57157 1 0 0 0 0
57158 1 0 0 0 0
58159 1 6 0 0 0
59160 1 0 0 0 0
60161 1 1 0 0 0
61162 1 0 0 0 0
62163 1 1 0 0 0
63164 1 0 0 0 0
63165 1 0 0 0 0
63166 1 0 0 0 0
65167 1 1 0 0 0
66168 1 0 0 0 0
66169 1 0 0 0 0
66170 1 0 0 0 0
68171 1 1 0 0 0
69172 1 0 0 0 0
69173 1 0 0 0 0
69174 1 0 0 0 0
71175 1 6 0 0 0
72176 1 0 0 0 0
72177 1 0 0 0 0
72178 1 0 0 0 0
73179 1 0 0 0 0
73180 1 0 0 0 0
74181 1 1 0 0 0
75182 1 0 0 0 0
75183 1 0 0 0 0
75184 1 0 0 0 0
76185 1 6 0 0 0
78186 1 0 0 0 0
78187 1 0 0 0 0
78188 1 0 0 0 0
80189 1 0 0 0 0
86190 1 0 0 0 0
86191 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023418
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C([H])=C([H])[C@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@@]2([H])C([H])=C([H])[C@@]3([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])[C@@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C6([H])[H])C5([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H103NO19/c1-15-16-43-17-18-44-27-36(6)59(87-55-31-66(13,77)62(41(11)82-55)69-42(12)70)34(4)25-32(2)46-20-19-45-57(67(46,14)63(74)56-64(75)68(44,30-43)88-65(56)76)33(3)26-35(5)60(45)85-52-24-22-49(38(8)79-52)83-54-29-50(84-51-23-21-47(71)37(7)78-51)61(40(10)81-54)86-53-28-48(72)58(73)39(9)80-53/h17-20,25,27,33-35,37-41,43-55,57-62,71-74,77H,15-16,21-24,26,28-31H2,1-14H3,(H,69,70)/b32-25-,36-27-,63-56-/t33-,34-,35-,37-,38+,39-,40+,41+,43-,44+,45+,46+,47+,48-,49+,50-,51-,52-,53-,54+,55-,57+,58+,59-,60+,61-,62+,66+,67+,68-/m0/s1
> <INCHI_KEY>
LBCQGQTZUGGFHD-RYFSTLRNSA-N
> <FORMULA>
C68H103NO19
> <MOLECULAR_WEIGHT>
1238.56
> <EXACT_MASS>
1237.712430101
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
191
> <JCHEM_AVERAGE_POLARIZABILITY>
137.33662049565672
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,9S,10S,11Z,13R,16R,17R,18S,20S,21R,22S,23Z)-17-{[(2R,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
4.41
> <JCHEM_LOGP>
8.127173518333333
> <ALOGPS_LOGS>
-5.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.90328043759962
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.642027582682097
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1841971938780635
> <JCHEM_POLAR_SURFACE_AREA>
265.91999999999996
> <JCHEM_REFRACTIVITY>
325.8180999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.00e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,9S,10S,11Z,13R,16R,17R,18S,20S,21R,22S,23Z)-17-{[(2R,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023418 (Saccharosacrin F)
RDKit 3D
191200 0 0 0 0 0 0 0 0999 V2000
-5.3027 -6.1099 -2.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 -6.2146 -1.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0181 -5.7021 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2241 -4.2769 -1.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6321 -3.8953 -1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1032 -2.7149 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0133 -1.6576 -0.5194 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6848 -1.2751 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6255 -0.0538 -2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3090 0.3605 -3.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8835 0.9876 -1.5451 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5971 1.5834 -0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0284 2.8639 -0.7556 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5143 3.0025 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9235 4.3101 -0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023418 (Saccharosacrin F)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 -5.303 -6.110 -2.561 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.615 -6.215 -1.069 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.018 -5.702 -0.876 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.224 -4.277 -1.309 0.00 0.00 C+0 HETATM 5 C UNK 0 -8.632 -3.895 -1.070 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.103 -2.715 -0.702 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.013 -1.658 -0.519 0.00 0.00 C+0 HETATM 8 C UNK 0 -7.685 -1.275 -1.897 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.625 -0.054 -2.315 0.00 0.00 C+0 HETATM 10 C UNK 0 -8.309 0.361 -3.612 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.883 0.988 -1.545 0.00 0.00 C+0 HETATM 12 O UNK 0 -7.597 1.583 -0.577 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.028 2.864 -0.756 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.514 3.002 -0.920 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.924 4.310 -0.243 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.483 5.520 -0.999 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.335 4.321 -0.225 0.00 0.00 O+0 HETATM 18 C UNK 0 -9.477 4.329 1.195 0.00 0.00 C+0 HETATM 19 N UNK 0 -9.452 5.700 1.653 0.00 0.00 N+0 HETATM 20 C UNK 0 -10.255 6.114 2.762 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.226 7.516 3.220 0.00 0.00 C+0 HETATM 22 O UNK 0 -10.979 5.250 3.325 0.00 0.00 O+0 HETATM 23 C UNK 0 -8.130 3.716 1.347 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.183 2.365 2.033 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.463 3.714 0.147 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.440 0.633 -1.295 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.603 0.908 -2.572 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.741 1.302 -0.230 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.017 0.709 0.762 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.003 1.417 2.052 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.345 -0.526 0.456 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.984 -0.053 -0.026 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.925 -0.825 -0.131 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.908 -2.260 0.207 0.00 0.00 C+0 HETATM 35 C UNK 0 0.174 -2.632 1.131 0.00 0.00 C+0 HETATM 36 O UNK 0 1.400 -2.561 0.425 0.00 0.00 O+0 HETATM 37 C UNK 0 2.275 -1.627 0.905 0.00 0.00 C+0 HETATM 38 C UNK 0 3.426 -2.370 1.540 0.00 0.00 C+0 HETATM 39 C UNK 0 4.785 -1.917 1.175 0.00 0.00 C+0 HETATM 40 C UNK 0 4.899 -0.480 0.890 0.00 0.00 C+0 HETATM 41 O UNK 0 5.984 -0.178 0.053 0.00 0.00 O+0 HETATM 42 C UNK 0 6.968 0.579 0.597 0.00 0.00 C+0 HETATM 43 C UNK 0 7.259 1.764 -0.284 0.00 0.00 C+0 HETATM 44 C UNK 0 8.665 1.599 -0.865 0.00 0.00 C+0 HETATM 45 O UNK 0 8.802 0.333 -1.424 0.00 0.00 O+0 HETATM 46 C UNK 0 9.183 0.317 -2.738 0.00 0.00 C+0 HETATM 47 C UNK 0 10.507 -0.376 -2.965 0.00 0.00 C+0 HETATM 48 C UNK 0 10.432 -1.743 -2.371 0.00 0.00 C+0 HETATM 49 C UNK 0 9.076 -2.336 -2.570 0.00 0.00 C+0 HETATM 50 O UNK 0 8.397 -2.573 -1.357 0.00 0.00 O+0 HETATM 51 C UNK 0 8.209 -1.632 -3.560 0.00 0.00 C+0 HETATM 52 C UNK 0 8.470 -2.204 -4.949 0.00 0.00 C+0 HETATM 53 O UNK 0 8.219 -0.266 -3.511 0.00 0.00 O+0 HETATM 54 C UNK 0 9.605 1.592 0.356 0.00 0.00 C+0 HETATM 55 O UNK 0 9.593 2.801 1.003 0.00 0.00 O+0 HETATM 56 C UNK 0 10.840 3.395 0.949 0.00 0.00 C+0 HETATM 57 C UNK 0 10.794 4.670 0.098 0.00 0.00 C+0 HETATM 58 C UNK 0 12.227 5.153 0.003 0.00 0.00 C+0 HETATM 59 O UNK 0 12.985 4.353 -0.823 0.00 0.00 O+0 HETATM 60 C UNK 0 12.878 5.276 1.351 0.00 0.00 C+0 HETATM 61 O UNK 0 14.255 5.346 1.147 0.00 0.00 O+0 HETATM 62 C UNK 0 12.631 4.066 2.230 0.00 0.00 C+0 HETATM 63 C UNK 0 13.492 2.887 1.864 0.00 0.00 C+0 HETATM 64 O UNK 0 11.285 3.781 2.200 0.00 0.00 O+0 HETATM 65 C UNK 0 9.174 0.428 1.254 0.00 0.00 C+0 HETATM 66 C UNK 0 8.925 0.864 2.663 0.00 0.00 C+0 HETATM 67 O UNK 0 8.104 -0.255 0.676 0.00 0.00 O+0 HETATM 68 C UNK 0 3.643 0.168 0.504 0.00 0.00 C+0 HETATM 69 C UNK 0 3.774 1.317 -0.464 0.00 0.00 C+0 HETATM 70 O UNK 0 2.702 -0.695 -0.021 0.00 0.00 O+0 HETATM 71 C UNK 0 0.068 -3.975 1.778 0.00 0.00 C+0 HETATM 72 C UNK 0 0.572 -3.832 3.210 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.244 -4.619 1.801 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.321 -4.069 0.928 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.132 -4.886 -0.396 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.294 -2.668 0.532 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.117 -1.639 1.342 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.235 -1.097 2.483 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.120 -2.430 2.021 0.00 0.00 C+0 HETATM 80 O UNK 0 -3.725 -3.138 3.186 0.00 0.00 O+0 HETATM 81 C UNK 0 -5.379 -2.600 1.713 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.181 -3.886 1.685 0.00 0.00 C+0 HETATM 83 O UNK 0 -5.818 -5.031 2.022 0.00 0.00 O+0 HETATM 84 O UNK 0 -7.449 -3.423 1.182 0.00 0.00 O+0 HETATM 85 C UNK 0 -6.989 -2.437 0.198 0.00 0.00 C+0 HETATM 86 C UNK 0 -6.225 -3.273 -0.723 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.283 -1.616 1.262 0.00 0.00 C+0 HETATM 88 O UNK 0 -6.711 -0.449 1.379 0.00 0.00 O+0 HETATM 89 H UNK 0 -6.247 -6.200 -3.165 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.628 -6.898 -2.905 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.845 -5.124 -2.803 0.00 0.00 H+0 HETATM 92 H UNK 0 -5.649 -7.314 -0.874 0.00 0.00 H+0 HETATM 93 H UNK 0 -4.859 -5.701 -0.485 0.00 0.00 H+0 HETATM 94 H UNK 0 -7.477 -5.953 0.090 0.00 0.00 H+0 HETATM 95 H UNK 0 -7.633 -6.308 -1.619 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.959 -4.330 -2.410 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.376 -4.679 -1.213 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.135 -2.497 -0.544 0.00 0.00 H+0 HETATM 99 H UNK 0 -8.507 -0.872 0.077 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.484 -2.054 -2.663 0.00 0.00 H+0 HETATM 101 H UNK 0 -9.383 0.487 -3.493 0.00 0.00 H+0 HETATM 102 H UNK 0 -8.003 -0.355 -4.396 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.886 1.362 -3.924 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.771 1.855 -2.310 0.00 0.00 H+0 HETATM 105 H UNK 0 -7.601 3.181 -1.764 0.00 0.00 H+0 HETATM 106 H UNK 0 -9.759 3.114 -1.988 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.085 2.214 -0.394 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.575 5.266 -2.098 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.463 5.781 -0.727 0.00 0.00 H+0 HETATM 110 H UNK 0 -10.223 6.322 -0.812 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.658 4.511 -1.139 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.181 3.752 1.845 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.843 6.393 1.174 0.00 0.00 H+0 HETATM 114 H UNK 0 -11.133 8.032 2.829 0.00 0.00 H+0 HETATM 115 H UNK 0 -10.242 7.511 4.343 0.00 0.00 H+0 HETATM 116 H UNK 0 -9.297 7.980 2.885 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.536 4.364 2.065 0.00 0.00 H+0 HETATM 118 H UNK 0 -8.675 1.580 1.470 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.652 2.548 3.025 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.131 2.093 2.246 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.473 -0.464 -1.271 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.763 0.147 -3.332 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.530 0.924 -2.311 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.932 1.878 -2.985 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.804 2.408 -0.215 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.396 2.478 1.977 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.957 1.605 2.439 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.669 0.964 2.816 0.00 0.00 H+0 HETATM 129 H UNK 0 -3.724 -0.977 -0.512 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.811 0.991 -0.329 0.00 0.00 H+0 HETATM 131 H UNK 0 0.033 -0.409 -0.491 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.648 -2.762 -0.783 0.00 0.00 H+0 HETATM 133 H UNK 0 0.282 -1.829 1.903 0.00 0.00 H+0 HETATM 134 H UNK 0 1.769 -1.086 1.733 0.00 0.00 H+0 HETATM 135 H UNK 0 3.359 -3.476 1.308 0.00 0.00 H+0 HETATM 136 H UNK 0 3.293 -2.336 2.640 0.00 0.00 H+0 HETATM 137 H UNK 0 5.194 -2.570 0.353 0.00 0.00 H+0 HETATM 138 H UNK 0 5.514 -2.140 2.025 0.00 0.00 H+0 HETATM 139 H UNK 0 5.225 0.030 1.859 0.00 0.00 H+0 HETATM 140 H UNK 0 6.798 0.944 1.625 0.00 0.00 H+0 HETATM 141 H UNK 0 7.226 2.724 0.271 0.00 0.00 H+0 HETATM 142 H UNK 0 6.559 1.782 -1.123 0.00 0.00 H+0 HETATM 143 H UNK 0 8.858 2.431 -1.528 0.00 0.00 H+0 HETATM 144 H UNK 0 9.302 1.382 -3.071 0.00 0.00 H+0 HETATM 145 H UNK 0 11.367 0.222 -2.600 0.00 0.00 H+0 HETATM 146 H UNK 0 10.641 -0.478 -4.066 0.00 0.00 H+0 HETATM 147 H UNK 0 10.696 -1.780 -1.294 0.00 0.00 H+0 HETATM 148 H UNK 0 11.243 -2.350 -2.871 0.00 0.00 H+0 HETATM 149 H UNK 0 9.246 -3.378 -2.978 0.00 0.00 H+0 HETATM 150 H UNK 0 9.001 -2.971 -0.685 0.00 0.00 H+0 HETATM 151 H UNK 0 7.143 -1.941 -3.334 0.00 0.00 H+0 HETATM 152 H UNK 0 8.101 -3.272 -5.001 0.00 0.00 H+0 HETATM 153 H UNK 0 7.864 -1.656 -5.676 0.00 0.00 H+0 HETATM 154 H UNK 0 9.545 -2.283 -5.176 0.00 0.00 H+0 HETATM 155 H UNK 0 10.617 1.414 -0.054 0.00 0.00 H+0 HETATM 156 H UNK 0 11.546 2.719 0.405 0.00 0.00 H+0 HETATM 157 H UNK 0 10.436 4.433 -0.919 0.00 0.00 H+0 HETATM 158 H UNK 0 10.174 5.434 0.594 0.00 0.00 H+0 HETATM 159 H UNK 0 12.202 6.169 -0.459 0.00 0.00 H+0 HETATM 160 H UNK 0 13.676 4.904 -1.249 0.00 0.00 H+0 HETATM 161 H UNK 0 12.555 6.173 1.906 0.00 0.00 H+0 HETATM 162 H UNK 0 14.750 4.956 1.919 0.00 0.00 H+0 HETATM 163 H UNK 0 12.903 4.347 3.270 0.00 0.00 H+0 HETATM 164 H UNK 0 12.952 1.953 2.139 0.00 0.00 H+0 HETATM 165 H UNK 0 13.760 2.877 0.801 0.00 0.00 H+0 HETATM 166 H UNK 0 14.460 2.903 2.424 0.00 0.00 H+0 HETATM 167 H UNK 0 10.019 -0.289 1.254 0.00 0.00 H+0 HETATM 168 H UNK 0 8.865 1.965 2.724 0.00 0.00 H+0 HETATM 169 H UNK 0 8.031 0.376 3.123 0.00 0.00 H+0 HETATM 170 H UNK 0 9.771 0.577 3.353 0.00 0.00 H+0 HETATM 171 H UNK 0 3.148 0.620 1.420 0.00 0.00 H+0 HETATM 172 H UNK 0 2.742 1.619 -0.746 0.00 0.00 H+0 HETATM 173 H UNK 0 4.272 1.043 -1.414 0.00 0.00 H+0 HETATM 174 H UNK 0 4.216 2.224 0.016 0.00 0.00 H+0 HETATM 175 H UNK 0 0.832 -4.643 1.276 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.118 -4.307 3.939 0.00 0.00 H+0 HETATM 177 H UNK 0 0.572 -2.741 3.503 0.00 0.00 H+0 HETATM 178 H UNK 0 1.562 -4.294 3.373 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.093 -5.729 1.572 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.649 -4.697 2.831 0.00 0.00 H+0 HETATM 181 H UNK 0 -3.328 -4.388 1.233 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.760 -4.481 -1.188 0.00 0.00 H+0 HETATM 183 H UNK 0 -1.044 -4.815 -0.619 0.00 0.00 H+0 HETATM 184 H UNK 0 -2.353 -5.920 -0.113 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.838 -2.629 -0.475 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.971 -0.656 3.218 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.792 -1.931 3.062 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.558 -0.314 2.188 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.092 -4.007 3.465 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.733 -2.703 -1.509 0.00 0.00 H+0 HETATM 191 H UNK 0 -5.419 -3.806 -0.142 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 92 93 CONECT 3 2 4 94 95 CONECT 4 3 5 86 96 CONECT 5 4 6 97 CONECT 6 5 7 98 CONECT 7 6 8 85 99 CONECT 8 7 9 100 CONECT 9 8 10 11 CONECT 10 9 101 102 103 CONECT 11 9 12 26 104 CONECT 12 11 13 CONECT 13 12 14 25 105 CONECT 14 13 15 106 107 CONECT 15 14 16 17 18 CONECT 16 15 108 109 110 CONECT 17 15 111 CONECT 18 15 19 23 112 CONECT 19 18 20 113 CONECT 20 19 21 22 CONECT 21 20 114 115 116 CONECT 22 20 CONECT 23 18 24 25 117 CONECT 24 23 118 119 120 CONECT 25 23 13 CONECT 26 11 27 28 121 CONECT 27 26 122 123 124 CONECT 28 26 29 125 CONECT 29 28 30 31 CONECT 30 29 126 127 128 CONECT 31 29 32 77 129 CONECT 32 31 33 130 CONECT 33 32 34 131 CONECT 34 33 35 76 132 CONECT 35 34 36 71 133 CONECT 36 35 37 CONECT 37 36 38 70 134 CONECT 38 37 39 135 136 CONECT 39 38 40 137 138 CONECT 40 39 41 68 139 CONECT 41 40 42 CONECT 42 41 43 67 140 CONECT 43 42 44 141 142 CONECT 44 43 45 54 143 CONECT 45 44 46 CONECT 46 45 47 53 144 CONECT 47 46 48 145 146 CONECT 48 47 49 147 148 CONECT 49 48 50 51 149 CONECT 50 49 150 CONECT 51 49 52 53 151 CONECT 52 51 152 153 154 CONECT 53 51 46 CONECT 54 44 55 65 155 CONECT 55 54 56 CONECT 56 55 57 64 156 CONECT 57 56 58 157 158 CONECT 58 57 59 60 159 CONECT 59 58 160 CONECT 60 58 61 62 161 CONECT 61 60 162 CONECT 62 60 63 64 163 CONECT 63 62 164 165 166 CONECT 64 62 56 CONECT 65 54 66 67 167 CONECT 66 65 168 169 170 CONECT 67 65 42 CONECT 68 40 69 70 171 CONECT 69 68 172 173 174 CONECT 70 68 37 CONECT 71 35 72 73 175 CONECT 72 71 176 177 178 CONECT 73 71 74 179 180 CONECT 74 73 75 76 181 CONECT 75 74 182 183 184 CONECT 76 74 77 34 185 CONECT 77 76 78 79 31 CONECT 78 77 186 187 188 CONECT 79 77 80 81 CONECT 80 79 189 CONECT 81 79 82 87 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 CONECT 85 84 86 87 7 CONECT 86 85 4 190 191 CONECT 87 85 88 81 CONECT 88 87 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 2 CONECT 94 3 CONECT 95 3 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 7 CONECT 100 8 CONECT 101 10 CONECT 102 10 CONECT 103 10 CONECT 104 11 CONECT 105 13 CONECT 106 14 CONECT 107 14 CONECT 108 16 CONECT 109 16 CONECT 110 16 CONECT 111 17 CONECT 112 18 CONECT 113 19 CONECT 114 21 CONECT 115 21 CONECT 116 21 CONECT 117 23 CONECT 118 24 CONECT 119 24 CONECT 120 24 CONECT 121 26 CONECT 122 27 CONECT 123 27 CONECT 124 27 CONECT 125 28 CONECT 126 30 CONECT 127 30 CONECT 128 30 CONECT 129 31 CONECT 130 32 CONECT 131 33 CONECT 132 34 CONECT 133 35 CONECT 134 37 CONECT 135 38 CONECT 136 38 CONECT 137 39 CONECT 138 39 CONECT 139 40 CONECT 140 42 CONECT 141 43 CONECT 142 43 CONECT 143 44 CONECT 144 46 CONECT 145 47 CONECT 146 47 CONECT 147 48 CONECT 148 48 CONECT 149 49 CONECT 150 50 CONECT 151 51 CONECT 152 52 CONECT 153 52 CONECT 154 52 CONECT 155 54 CONECT 156 56 CONECT 157 57 CONECT 158 57 CONECT 159 58 CONECT 160 59 CONECT 161 60 CONECT 162 61 CONECT 163 62 CONECT 164 63 CONECT 165 63 CONECT 166 63 CONECT 167 65 CONECT 168 66 CONECT 169 66 CONECT 170 66 CONECT 171 68 CONECT 172 69 CONECT 173 69 CONECT 174 69 CONECT 175 71 CONECT 176 72 CONECT 177 72 CONECT 178 72 CONECT 179 73 CONECT 180 73 CONECT 181 74 CONECT 182 75 CONECT 183 75 CONECT 184 75 CONECT 185 76 CONECT 186 78 CONECT 187 78 CONECT 188 78 CONECT 189 80 CONECT 190 86 CONECT 191 86 MASTER 0 0 0 0 0 0 0 0 191 0 400 0 END SMILES for NP0023418 (Saccharosacrin F)[H]O\C1=C2/C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C([H])=C([H])[C@]3([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C2([H])[H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@@]2([H])C([H])=C([H])[C@@]3([H])[C@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])[C@@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C6([H])[H])C5([H])[H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0023418 (Saccharosacrin F)InChI=1S/C68H103NO19/c1-15-16-43-17-18-44-27-36(6)59(87-55-31-66(13,77)62(41(11)82-55)69-42(12)70)34(4)25-32(2)46-20-19-45-57(67(46,14)63(74)56-64(75)68(44,30-43)88-65(56)76)33(3)26-35(5)60(45)85-52-24-22-49(38(8)79-52)83-54-29-50(84-51-23-21-47(71)37(7)78-51)61(40(10)81-54)86-53-28-48(72)58(73)39(9)80-53/h17-20,25,27,33-35,37-41,43-55,57-62,71-74,77H,15-16,21-24,26,28-31H2,1-14H3,(H,69,70)/b32-25-,36-27-,63-56-/t33-,34-,35-,37-,38+,39-,40+,41+,43-,44+,45+,46+,47+,48-,49+,50-,51-,52-,53-,54+,55-,57+,58+,59-,60+,61-,62+,66+,67+,68-/m0/s1 3D Structure for NP0023418 (Saccharosacrin F) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H103NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1238.5600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1237.71243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,9S,10S,11Z,13R,16R,17R,18S,20S,21R,22S,23Z)-17-{[(2R,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2R,3R,4R,6R)-6-{[(1S,3R,6R,7Z,9S,10S,11Z,13R,16R,17R,18S,20S,21R,22S,23Z)-17-{[(2R,5R,6R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-hydroxy-8,10,12,18,20,22-hexamethyl-25,27-dioxo-3-propyl-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC1CC23OC(=O)C(C2=O)=C(O)C2(C)C4C(C)CC(C)C(OC5CCC(OC6CC(OC7CCC(O)C(C)O7)C(OC7CC(O)C(O)C(C)O7)C(C)O6)C(C)O5)C4C=CC2\C(C)=C/C(C)C(OC2CC(C)(O)C(NC(C)=O)C(C)O2)\C(C)=C/C3C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H103NO19/c1-15-16-43-17-18-44-27-36(6)59(87-55-31-66(13,77)62(41(11)82-55)69-42(12)70)34(4)25-32(2)46-20-19-45-57(67(46,14)63(74)56-64(75)68(44,30-43)88-65(56)76)33(3)26-35(5)60(45)85-52-24-22-49(38(8)79-52)83-54-29-50(84-51-23-21-47(71)37(7)78-51)61(40(10)81-54)86-53-28-48(72)58(73)39(9)80-53/h17-20,25,27,33-35,37-41,43-55,57-62,71-74,77H,15-16,21-24,26,28-31H2,1-14H3,(H,69,70)/b32-25-,36-27-,63-56+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LBCQGQTZUGGFHD-RYFSTLRNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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