Showing NP-Card for verticilloside I (NP0041344)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 23:16:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:15:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0041344 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | verticilloside I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Verticilloside I belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. verticilloside I is found in Asclepias verticillata L. verticilloside I was first documented in 2012 (Araya, J. J., et al.). Based on a literature review very few articles have been published on Verticilloside I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0041344 (verticilloside I)
Mrv1652306212101163D
169177 0 0 0 0 999 V2000
-4.6365 -3.7756 3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -3.1821 2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -3.4181 1.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2214 -2.3803 0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3462 -2.8909 -1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4970 -1.7677 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -2.1145 -3.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0783 -1.1623 -4.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4811 -1.3876 -4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3050 -0.7497 -5.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 0.2919 -4.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2246 0.4146 -3.6100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7576 1.6887 -4.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 2.2739 -3.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4669 1.4515 -3.1590 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6181 2.1651 -2.3493 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9518 3.6132 -2.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6678 3.5231 -4.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 4.3791 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 5.6218 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 6.4310 -1.7899 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8876 5.8471 -1.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4943 6.2287 -3.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 4.2983 -1.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2696 3.7179 -1.6291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0556 4.3094 -0.4588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3564 3.7216 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 5.8555 -0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1698 6.2646 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 6.4414 0.8708 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0592 7.8076 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 5.5876 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1466 5.9682 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 4.6128 2.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 6.5268 1.7062 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1711 6.4204 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7743 6.4975 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8984 7.8993 -1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 3.6714 -3.7714 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4668 -0.6170 -4.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -1.9204 -3.7059 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2640 -2.9314 -4.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 -3.7414 -1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 -4.9920 -0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7016 -5.5496 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 -4.8485 0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0991 -5.0262 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -6.3890 0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2847 -6.4722 -0.1365 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2461 -5.7719 0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0620 -4.4089 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 -4.2699 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -5.7544 2.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4491 -5.8739 3.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -4.7834 3.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3763 -5.0586 2.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -4.3494 2.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7038 -5.3831 2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -3.2015 3.2897 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8578 -2.1130 2.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -0.8390 3.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0637 -0.0812 3.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 1.1960 4.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9969 1.8649 4.3776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2225 1.0221 5.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 2.0625 3.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5503 3.2728 3.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 1.2997 2.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1617 1.9889 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -0.1141 2.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3888 -0.8117 2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 -3.6087 4.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1130 -3.9683 5.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -4.0957 6.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -4.7545 4.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9845 -4.6253 5.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -6.9561 2.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0343 -7.0123 3.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 -6.9870 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6510 -4.8648 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 -3.3934 3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 -3.5083 4.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 -3.2458 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -1.4597 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -2.0784 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 -3.4444 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -3.1486 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 -1.4126 -5.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2425 0.3382 -4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0297 -1.0630 -6.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3405 -1.0483 -4.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 0.8800 -4.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 0.7487 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 0.3383 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 2.3817 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 1.2292 -4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 0.4772 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 1.5402 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 2.1920 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 3.0445 -4.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 4.5061 -4.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 2.9256 -4.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 6.1122 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 6.5155 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 7.4407 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 7.1948 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 4.0610 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 3.8759 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 2.6303 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 4.0080 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 2.8093 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 7.3461 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1933 5.9525 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 5.8083 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 7.8350 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4463 5.9529 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 6.9591 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7641 5.2479 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 7.4749 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 5.7317 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 5.4731 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 7.2310 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 8.3178 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1948 3.5986 -4.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 4.2543 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -2.0323 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 -2.8152 -5.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -3.9573 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -2.7750 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7883 -5.6575 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2537 -5.6390 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -4.8804 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 -6.5365 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -5.5930 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 -6.9473 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 -6.0485 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -7.5316 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 -6.3018 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 -4.7832 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 -4.6533 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 -3.2052 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -4.8224 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 -3.8463 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 -3.9213 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 -5.9123 3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 -4.9174 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 -6.1460 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -2.8711 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7783 -0.9654 4.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 1.0274 5.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 2.8297 4.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 2.0148 3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 0.1413 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 2.3368 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 3.7778 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 1.2532 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4860 2.8374 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -0.0684 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 -0.2253 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -2.7401 5.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 -4.9830 7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 -4.2167 7.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -3.1986 7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -5.7144 4.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -5.2727 5.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -7.8857 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -7.1442 4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -7.8424 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -6.0964 4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
24 22 1 0 0 0 0
39 19 1 0 0 0 0
17 16 1 0 0 0 0
17 19 1 0 0 0 0
14 13 1 0 0 0 0
24 25 1 0 0 0 0
28 26 1 0 0 0 0
26 25 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 0 0 0 0
46 47 1 0 0 0 0
17 18 1 6 0 0 0
22 37 1 0 0 0 0
3 2 1 0 0 0 0
28 37 1 0 0 0 0
64 65 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
30 28 1 0 0 0 0
61 70 1 0 0 0 0
28 29 1 6 0 0 0
30 35 1 0 0 0 0
70 68 1 0 0 0 0
68 66 1 0 0 0 0
66 63 1 0 0 0 0
26 27 1 0 0 0 0
63 62 1 0 0 0 0
30 31 1 6 0 0 0
62 61 1 0 0 0 0
30 32 1 0 0 0 0
66 67 1 0 0 0 0
32 33 1 0 0 0 0
12 11 1 0 0 0 0
32 34 2 0 0 0 0
11 8 1 0 0 0 0
9 10 1 0 0 0 0
8 7 1 0 0 0 0
2 1 1 0 0 0 0
7 41 1 0 0 0 0
41 40 1 0 0 0 0
40 12 1 0 0 0 0
7 6 1 0 0 0 0
8 9 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
55 75 1 0 0 0 0
75 72 1 0 0 0 0
72 59 1 0 0 0 0
59 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
59 60 1 0 0 0 0
72 73 1 0 0 0 0
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55 54 1 0 0 0 0
61 60 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 46 1 0 0 0 0
46 44 1 0 0 0 0
44 43 1 0 0 0 0
43 5 1 0 0 0 0
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49 50 1 0 0 0 0
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53 54 1 0 0 0 0
50 51 1 0 0 0 0
14 39 1 0 0 0 0
51 52 1 0 0 0 0
17 24 1 0 0 0 0
37 38 1 6 0 0 0
19 20 2 0 0 0 0
22 23 1 6 0 0 0
20 21 1 0 0 0 0
24107 1 1 0 0 0
21 22 1 0 0 0 0
73 74 1 0 0 0 0
63 64 1 0 0 0 0
5 6 1 0 0 0 0
44 45 1 0 0 0 0
12 13 1 0 0 0 0
41 42 1 0 0 0 0
57 58 1 0 0 0 0
48 47 1 0 0 0 0
77 78 1 0 0 0 0
61149 1 1 0 0 0
66154 1 6 0 0 0
67155 1 0 0 0 0
68156 1 1 0 0 0
69157 1 0 0 0 0
70158 1 6 0 0 0
71159 1 0 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
63150 1 1 0 0 0
65153 1 0 0 0 0
5 86 1 6 0 0 0
46134 1 1 0 0 0
3 83 1 1 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
45131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
44130 1 6 0 0 0
12 94 1 1 0 0 0
7 87 1 1 0 0 0
8 88 1 6 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
42127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
41126 1 1 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
14 95 1 1 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
20103 1 0 0 0 0
26110 1 1 0 0 0
25108 1 0 0 0 0
25109 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
21104 1 0 0 0 0
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36121 1 0 0 0 0
36122 1 0 0 0 0
29112 1 0 0 0 0
29113 1 0 0 0 0
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35119 1 0 0 0 0
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27111 1 0 0 0 0
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33116 1 0 0 0 0
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33118 1 0 0 0 0
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10 91 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
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58146 1 0 0 0 0
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50138 1 1 0 0 0
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78168 1 0 0 0 0
78169 1 0 0 0 0
77166 1 6 0 0 0
52139 1 0 0 0 0
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52141 1 0 0 0 0
38123 1 0 0 0 0
23106 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
M END
3D MOL for NP0041344 (verticilloside I)
RDKit 3D
169177 0 0 0 0 0 0 0 0999 V2000
-4.6365 -3.7756 3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -3.1821 2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -3.4181 1.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2214 -2.3803 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 -2.8909 -1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4970 -1.7677 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -2.1145 -3.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0783 -1.1623 -4.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4811 -1.3876 -4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3050 -0.7497 -5.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 0.2919 -4.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 0.4146 -3.6100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7576 1.6887 -4.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 2.2739 -3.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4669 1.4515 -3.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 2.1651 -2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 3.6132 -2.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6678 3.5231 -4.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 4.3791 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 5.6218 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 6.4310 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 5.8471 -1.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4943 6.2287 -3.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 4.2983 -1.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2696 3.7179 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 4.3094 -0.4588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3564 3.7216 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 5.8555 -0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1698 6.2646 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 6.4414 0.8708 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0592 7.8076 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 5.5876 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1466 5.9682 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 4.6128 2.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 6.5268 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 6.4204 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 6.4975 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8984 7.8993 -1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.3435 1.1960 4.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.4463 5.9529 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 6.9591 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2842 7.4749 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 5.7317 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 5.4731 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6471 -0.0684 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 37 1 0
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28 37 1 0
64 65 1 0
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11 8 1 0
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52139 1 0
52140 1 0
52141 1 0
38123 1 0
23106 1 0
74161 1 0
74162 1 0
74163 1 0
M END
3D SDF for NP0041344 (verticilloside I)
Mrv1652306212101163D
169177 0 0 0 0 999 V2000
-4.6365 -3.7756 3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -3.1821 2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -3.4181 1.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2214 -2.3803 0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3462 -2.8909 -1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4970 -1.7677 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -2.1145 -3.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0783 -1.1623 -4.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4811 -1.3876 -4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3050 -0.7497 -5.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 0.2919 -4.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2246 0.4146 -3.6100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7576 1.6887 -4.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 2.2739 -3.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4669 1.4515 -3.1590 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6181 2.1651 -2.3493 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9518 3.6132 -2.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6678 3.5231 -4.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 4.3791 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 5.6218 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 6.4310 -1.7899 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8876 5.8471 -1.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4943 6.2287 -3.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 4.2983 -1.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2696 3.7179 -1.6291 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0556 4.3094 -0.4588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3564 3.7216 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 5.8555 -0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1698 6.2646 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 6.4414 0.8708 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0592 7.8076 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 5.5876 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1466 5.9682 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 4.6128 2.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 6.5268 1.7062 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1711 6.4204 0.7297 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7743 6.4975 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8984 7.8993 -1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2640 -2.9314 -4.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3052 -4.9920 -0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7016 -5.5496 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 -4.8485 0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0991 -5.0262 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3851 -4.7834 3.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7038 -5.3831 2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -3.2015 3.2897 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8578 -2.1130 2.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -0.8390 3.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0637 -0.0812 3.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 1.1960 4.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9969 1.8649 4.3776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2225 1.0221 5.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 2.0625 3.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5503 3.2728 3.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 1.2997 2.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1617 1.9889 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -0.1141 2.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3888 -0.8117 2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 -3.6087 4.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1130 -3.9683 5.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -4.0957 6.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -4.7545 4.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9845 -4.6253 5.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -6.9561 2.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.6510 -4.8648 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1342 0.3383 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 2.3817 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 1.2292 -4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 0.4772 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 1.5402 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 2.1920 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 3.0445 -4.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 4.5061 -4.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 2.9256 -4.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 6.1122 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 6.5155 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 7.4407 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 7.1948 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 4.0610 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 3.8759 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 2.6303 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 4.0080 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 2.8093 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 7.3461 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1933 5.9525 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 5.8083 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 7.8350 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4463 5.9529 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 6.9591 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7641 5.2479 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 7.4749 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 5.7317 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 5.4731 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 7.2310 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 8.3178 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1948 3.5986 -4.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 4.2543 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1615 -2.0323 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 -2.8152 -5.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -3.9573 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -2.7750 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7883 -5.6575 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2537 -5.6390 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -4.8804 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 -6.5365 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8229 -5.5930 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3622 -6.9473 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2885 -6.0485 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -7.5316 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 -6.3018 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 -4.7832 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8370 -4.6533 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 -3.2052 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -4.8224 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 -3.8463 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 -3.9213 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5309 -5.9123 3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6933 -4.9174 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 -6.1460 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -2.8711 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7783 -0.9654 4.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 1.0274 5.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 2.8297 4.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 2.0148 3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 0.1413 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 2.3368 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 3.7778 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 1.2532 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4860 2.8374 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -0.0684 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 -0.2253 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -2.7401 5.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 -4.9830 7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 -4.2167 7.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -3.1986 7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -5.7144 4.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -5.2727 5.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -7.8857 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -7.1442 4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -7.8424 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -6.0964 4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
24 22 1 0 0 0 0
39 19 1 0 0 0 0
17 16 1 0 0 0 0
17 19 1 0 0 0 0
14 13 1 0 0 0 0
24 25 1 0 0 0 0
28 26 1 0 0 0 0
26 25 1 0 0 0 0
15 14 1 0 0 0 0
15 16 1 0 0 0 0
46 47 1 0 0 0 0
17 18 1 6 0 0 0
22 37 1 0 0 0 0
3 2 1 0 0 0 0
28 37 1 0 0 0 0
64 65 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
30 28 1 0 0 0 0
61 70 1 0 0 0 0
28 29 1 6 0 0 0
30 35 1 0 0 0 0
70 68 1 0 0 0 0
68 66 1 0 0 0 0
66 63 1 0 0 0 0
26 27 1 0 0 0 0
63 62 1 0 0 0 0
30 31 1 6 0 0 0
62 61 1 0 0 0 0
30 32 1 0 0 0 0
66 67 1 0 0 0 0
32 33 1 0 0 0 0
12 11 1 0 0 0 0
32 34 2 0 0 0 0
11 8 1 0 0 0 0
9 10 1 0 0 0 0
8 7 1 0 0 0 0
2 1 1 0 0 0 0
7 41 1 0 0 0 0
41 40 1 0 0 0 0
40 12 1 0 0 0 0
7 6 1 0 0 0 0
8 9 1 0 0 0 0
68 69 1 0 0 0 0
70 71 1 0 0 0 0
55 75 1 0 0 0 0
75 72 1 0 0 0 0
72 59 1 0 0 0 0
59 57 1 0 0 0 0
57 56 1 0 0 0 0
56 55 1 0 0 0 0
59 60 1 0 0 0 0
72 73 1 0 0 0 0
75 76 1 0 0 0 0
55 54 1 0 0 0 0
61 60 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 46 1 0 0 0 0
46 44 1 0 0 0 0
44 43 1 0 0 0 0
43 5 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 53 1 0 0 0 0
53 77 1 0 0 0 0
77 79 1 0 0 0 0
79 48 1 0 0 0 0
53 54 1 0 0 0 0
50 51 1 0 0 0 0
14 39 1 0 0 0 0
51 52 1 0 0 0 0
17 24 1 0 0 0 0
37 38 1 6 0 0 0
19 20 2 0 0 0 0
22 23 1 6 0 0 0
20 21 1 0 0 0 0
24107 1 1 0 0 0
21 22 1 0 0 0 0
73 74 1 0 0 0 0
63 64 1 0 0 0 0
5 6 1 0 0 0 0
44 45 1 0 0 0 0
12 13 1 0 0 0 0
41 42 1 0 0 0 0
57 58 1 0 0 0 0
48 47 1 0 0 0 0
77 78 1 0 0 0 0
61149 1 1 0 0 0
66154 1 6 0 0 0
67155 1 0 0 0 0
68156 1 1 0 0 0
69157 1 0 0 0 0
70158 1 6 0 0 0
71159 1 0 0 0 0
64151 1 0 0 0 0
64152 1 0 0 0 0
63150 1 1 0 0 0
65153 1 0 0 0 0
5 86 1 6 0 0 0
46134 1 1 0 0 0
3 83 1 1 0 0 0
4 84 1 0 0 0 0
4 85 1 0 0 0 0
45131 1 0 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
44130 1 6 0 0 0
12 94 1 1 0 0 0
7 87 1 1 0 0 0
8 88 1 6 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
42127 1 0 0 0 0
42128 1 0 0 0 0
42129 1 0 0 0 0
41126 1 1 0 0 0
15 96 1 0 0 0 0
15 97 1 0 0 0 0
14 95 1 1 0 0 0
39124 1 0 0 0 0
39125 1 0 0 0 0
16 98 1 0 0 0 0
16 99 1 0 0 0 0
20103 1 0 0 0 0
26110 1 1 0 0 0
25108 1 0 0 0 0
25109 1 0 0 0 0
18100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
21104 1 0 0 0 0
21105 1 0 0 0 0
36121 1 0 0 0 0
36122 1 0 0 0 0
29112 1 0 0 0 0
29113 1 0 0 0 0
29114 1 0 0 0 0
35119 1 0 0 0 0
35120 1 0 0 0 0
27111 1 0 0 0 0
31115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
10 89 1 0 0 0 0
10 90 1 0 0 0 0
10 91 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
1 82 1 0 0 0 0
55143 1 6 0 0 0
59148 1 1 0 0 0
72160 1 1 0 0 0
75164 1 1 0 0 0
76165 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
58147 1 0 0 0 0
57144 1 6 0 0 0
48135 1 6 0 0 0
53142 1 1 0 0 0
50138 1 1 0 0 0
49136 1 0 0 0 0
49137 1 0 0 0 0
78167 1 0 0 0 0
78168 1 0 0 0 0
78169 1 0 0 0 0
77166 1 6 0 0 0
52139 1 0 0 0 0
52140 1 0 0 0 0
52141 1 0 0 0 0
38123 1 0 0 0 0
23106 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
M END
> <DATABASE_ID>
NP0041344
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([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])(O[C@@]([H])(O[C@]5([H])[C@]([H])(O[C@@]([H])(O[C@]6([H])C([H])([H])C7=C([H])C([H])([H])[C@]8(O[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]9(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]89O[H])[C@@]7(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[C@]5([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H90O24/c1-24-44(31(66-8)19-37(70-24)74-30-13-14-51(6)29(18-30)12-15-54(64)35(51)22-36(58)52(7)53(63,28(5)57)16-17-55(52,54)65)76-38-20-32(67-9)45(25(2)71-38)77-39-21-33(68-10)46(26(3)72-39)78-50-43(62)48(69-11)47(27(4)73-50)79-49-42(61)41(60)40(59)34(23-56)75-49/h12,24-27,30-50,56,58-65H,13-23H2,1-11H3/t24-,25-,26-,27-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55-/m1/s1
> <INCHI_KEY>
SWZQYQVRKPDYFX-GHOAHSLDSA-N
> <FORMULA>
C55H90O24
> <MOLECULAR_WEIGHT>
1135.301
> <EXACT_MASS>
1134.582203778
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
119.53583722559735
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(1R,2R,5S,10S,11R,14S,15S,16R)-10,11,14,16-tetrahydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
> <ALOGPS_LOGP>
0.57
> <JCHEM_LOGP>
0.1262657646666645
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.282723674267423
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.837820220284565
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0178815874100113
> <JCHEM_POLAR_SURFACE_AREA>
328.35999999999996
> <JCHEM_REFRACTIVITY>
269.86179999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2R,5S,10S,11R,14S,15S,16R)-10,11,14,16-tetrahydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0041344 (verticilloside I)
RDKit 3D
169177 0 0 0 0 0 0 0 0999 V2000
-4.6365 -3.7756 3.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -3.1821 2.5328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -3.4181 1.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2214 -2.3803 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3462 -2.8909 -1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4970 -1.7677 -2.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -2.1145 -3.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0783 -1.1623 -4.3000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4811 -1.3876 -4.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3050 -0.7497 -5.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6890 0.2919 -4.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2246 0.4146 -3.6100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7576 1.6887 -4.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 2.2739 -3.2115 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4669 1.4515 -3.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 2.1651 -2.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9518 3.6132 -2.8295 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6678 3.5231 -4.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 4.3791 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 5.6218 -2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 6.4310 -1.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8876 5.8471 -1.8014 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4943 6.2287 -3.0508 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8458 4.2983 -1.7136 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2696 3.7179 -1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 4.3094 -0.4588 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3564 3.7216 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1913 5.8555 -0.5158 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1698 6.2646 -1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 6.4414 0.8708 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0592 7.8076 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6943 5.5876 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1466 5.9682 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 4.6128 2.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 6.5268 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 6.4204 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7743 6.4975 -0.6823 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8984 7.8993 -1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 3.6714 -3.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4668 -0.6170 -4.2396 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7592 -1.9204 -3.7059 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2640 -2.9314 -4.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4837 -3.7414 -1.2488 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3052 -4.9920 -0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7016 -5.5496 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5071 -4.8485 0.7550 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0991 -5.0262 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6896 -6.3890 0.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2847 -6.4722 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 -5.7719 0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0620 -4.4089 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 -4.2699 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6699 -5.7544 2.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4491 -5.8739 3.1365 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3851 -4.7834 3.1030 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3763 -5.0586 2.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -4.3494 2.2596 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7038 -5.3831 2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 -3.2015 3.2897 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8578 -2.1130 2.7357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 -0.8390 3.2586 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0637 -0.0812 3.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 1.1960 4.0794 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9969 1.8649 4.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2225 1.0221 5.2332 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 2.0625 3.1476 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5503 3.2728 3.8240 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 1.2997 2.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1617 1.9889 1.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1503 -0.1141 2.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3888 -0.8117 2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 -3.6087 4.6482 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1130 -3.9683 5.5210 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -4.0957 6.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -4.7545 4.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9845 -4.6253 5.5155 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5954 -6.9561 2.5236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0343 -7.0123 3.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7863 -6.9870 1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6510 -4.8648 3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6544 -3.3934 3.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0586 -3.5083 4.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 -3.2458 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -1.4597 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1836 -2.0784 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4426 -3.4444 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5915 -3.1486 -3.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8490 -1.4126 -5.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2425 0.3382 -4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0297 -1.0630 -6.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3405 -1.0483 -4.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8760 0.8800 -4.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3293 0.7487 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 0.3383 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1702 2.3817 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 1.2292 -4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 0.4772 -2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 1.5402 -2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2853 2.1920 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 3.0445 -4.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9305 4.5061 -4.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5830 2.9256 -4.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5186 6.1122 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 6.5155 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4610 7.4407 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6377 7.1948 -2.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 4.0610 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 3.8759 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 2.6303 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5574 4.0080 0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 2.8093 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 7.3461 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1933 5.9525 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9104 5.8083 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8729 7.8350 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4463 5.9529 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3109 6.9591 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7641 5.2479 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 7.4749 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 5.7317 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6523 5.4731 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 7.2310 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1997 -2.7750 -4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2537 -5.6390 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 -4.8804 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2885 -6.0485 -1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0097 -7.5316 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 -6.3018 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8370 -4.6533 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9438 -3.2052 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 -4.8224 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8580 -3.8463 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8130 -3.9213 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6933 -4.9174 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7105 -6.1460 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6648 -2.8711 3.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7783 -0.9654 4.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 1.0274 5.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 2.8297 4.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4188 2.0148 3.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 0.1413 4.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 2.3368 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 3.7778 3.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1802 1.2532 3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4860 2.8374 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -0.0684 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 -0.2253 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 -2.7401 5.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1031 -4.9830 7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6309 -4.2167 7.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2005 -3.1986 7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 -5.7144 4.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2994 -5.2727 5.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -7.8857 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -7.1442 4.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -7.8424 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -6.0964 4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
24 22 1 0
39 19 1 0
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28 26 1 0
26 25 1 0
15 14 1 0
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22 37 1 0
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61 70 1 0
28 29 1 6
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26 27 1 0
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11 8 1 0
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41 40 1 0
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64152 1 0
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46134 1 1
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44130 1 6
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7 87 1 1
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42127 1 0
42128 1 0
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41126 1 1
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74162 1 0
74163 1 0
M END
PDB for NP0041344 (verticilloside I)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.636 -3.776 3.662 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.012 -3.182 2.533 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.710 -3.418 1.300 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.221 -2.380 0.284 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.346 -2.891 -1.148 0.00 0.00 C+0 HETATM 6 O UNK 0 -4.497 -1.768 -2.018 0.00 0.00 O+0 HETATM 7 C UNK 0 -4.266 -2.115 -3.402 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.078 -1.162 -4.300 0.00 0.00 C+0 HETATM 9 O UNK 0 -6.481 -1.388 -4.096 0.00 0.00 O+0 HETATM 10 C UNK 0 -7.305 -0.750 -5.061 0.00 0.00 C+0 HETATM 11 C UNK 0 -4.689 0.292 -4.030 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.225 0.415 -3.610 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.758 1.689 -4.049 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.757 2.274 -3.212 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.467 1.452 -3.159 0.00 0.00 C+0 HETATM 16 C UNK 0 0.618 2.165 -2.349 0.00 0.00 C+0 HETATM 17 C UNK 0 0.952 3.613 -2.829 0.00 0.00 C+0 HETATM 18 C UNK 0 1.668 3.523 -4.199 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.362 4.379 -3.015 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.560 5.622 -2.543 0.00 0.00 C+0 HETATM 21 C UNK 0 0.453 6.431 -1.790 0.00 0.00 C+0 HETATM 22 C UNK 0 1.888 5.847 -1.801 0.00 0.00 C+0 HETATM 23 O UNK 0 2.494 6.229 -3.051 0.00 0.00 O+0 HETATM 24 C UNK 0 1.846 4.298 -1.714 0.00 0.00 C+0 HETATM 25 C UNK 0 3.270 3.718 -1.629 0.00 0.00 C+0 HETATM 26 C UNK 0 4.056 4.309 -0.459 0.00 0.00 C+0 HETATM 27 O UNK 0 5.356 3.722 -0.449 0.00 0.00 O+0 HETATM 28 C UNK 0 4.191 5.856 -0.516 0.00 0.00 C+0 HETATM 29 C UNK 0 5.170 6.265 -1.645 0.00 0.00 C+0 HETATM 30 C UNK 0 4.644 6.441 0.871 0.00 0.00 C+0 HETATM 31 O UNK 0 5.059 7.808 0.723 0.00 0.00 O+0 HETATM 32 C UNK 0 5.694 5.588 1.642 0.00 0.00 C+0 HETATM 33 C UNK 0 7.147 5.968 1.506 0.00 0.00 C+0 HETATM 34 O UNK 0 5.375 4.613 2.337 0.00 0.00 O+0 HETATM 35 C UNK 0 3.344 6.527 1.706 0.00 0.00 C+0 HETATM 36 C UNK 0 2.171 6.420 0.730 0.00 0.00 C+0 HETATM 37 C UNK 0 2.774 6.497 -0.682 0.00 0.00 C+0 HETATM 38 O UNK 0 2.898 7.899 -1.017 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.465 3.671 -3.771 0.00 0.00 C+0 HETATM 40 O UNK 0 -2.467 -0.617 -4.240 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.759 -1.920 -3.706 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.264 -2.931 -4.734 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.484 -3.741 -1.249 0.00 0.00 O+0 HETATM 44 C UNK 0 -5.305 -4.992 -0.566 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.702 -5.550 -0.313 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.507 -4.848 0.755 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.099 -5.026 0.493 0.00 0.00 O+0 HETATM 48 C UNK 0 -2.690 -6.389 0.450 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.285 -6.472 -0.137 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.246 -5.772 0.751 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.062 -4.409 0.323 0.00 0.00 O+0 HETATM 52 C UNK 0 0.849 -4.270 -0.759 0.00 0.00 C+0 HETATM 53 C UNK 0 -0.670 -5.754 2.239 0.00 0.00 C+0 HETATM 54 O UNK 0 0.449 -5.874 3.136 0.00 0.00 O+0 HETATM 55 C UNK 0 1.385 -4.783 3.103 0.00 0.00 C+0 HETATM 56 O UNK 0 2.376 -5.059 2.123 0.00 0.00 O+0 HETATM 57 C UNK 0 3.614 -4.349 2.260 0.00 0.00 C+0 HETATM 58 C UNK 0 4.704 -5.383 2.537 0.00 0.00 C+0 HETATM 59 C UNK 0 3.626 -3.201 3.290 0.00 0.00 C+0 HETATM 60 O UNK 0 2.858 -2.113 2.736 0.00 0.00 O+0 HETATM 61 C UNK 0 3.253 -0.839 3.259 0.00 0.00 C+0 HETATM 62 O UNK 0 2.064 -0.081 3.486 0.00 0.00 O+0 HETATM 63 C UNK 0 2.344 1.196 4.079 0.00 0.00 C+0 HETATM 64 C UNK 0 0.997 1.865 4.378 0.00 0.00 C+0 HETATM 65 O UNK 0 0.223 1.022 5.233 0.00 0.00 O+0 HETATM 66 C UNK 0 3.204 2.063 3.148 0.00 0.00 C+0 HETATM 67 O UNK 0 3.550 3.273 3.824 0.00 0.00 O+0 HETATM 68 C UNK 0 4.471 1.300 2.735 0.00 0.00 C+0 HETATM 69 O UNK 0 5.162 1.989 1.673 0.00 0.00 O+0 HETATM 70 C UNK 0 4.150 -0.114 2.239 0.00 0.00 C+0 HETATM 71 O UNK 0 5.389 -0.812 2.025 0.00 0.00 O+0 HETATM 72 C UNK 0 3.020 -3.609 4.648 0.00 0.00 C+0 HETATM 73 O UNK 0 4.113 -3.968 5.521 0.00 0.00 O+0 HETATM 74 C UNK 0 3.724 -4.096 6.885 0.00 0.00 C+0 HETATM 75 C UNK 0 2.009 -4.755 4.509 0.00 0.00 C+0 HETATM 76 O UNK 0 0.985 -4.625 5.516 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.595 -6.956 2.524 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.034 -7.012 3.986 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.786 -6.987 1.735 0.00 0.00 O+0 HETATM 80 H UNK 0 -4.651 -4.865 3.579 0.00 0.00 H+0 HETATM 81 H UNK 0 -5.654 -3.393 3.783 0.00 0.00 H+0 HETATM 82 H UNK 0 -4.059 -3.508 4.550 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.781 -3.246 1.472 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.805 -1.460 0.419 0.00 0.00 H+0 HETATM 85 H UNK 0 -3.184 -2.078 0.476 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.443 -3.444 -1.433 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.591 -3.149 -3.570 0.00 0.00 H+0 HETATM 88 H UNK 0 -4.849 -1.413 -5.345 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.242 0.338 -4.972 0.00 0.00 H+0 HETATM 90 H UNK 0 -7.030 -1.063 -6.073 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.341 -1.048 -4.876 0.00 0.00 H+0 HETATM 92 H UNK 0 -4.876 0.880 -4.938 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.329 0.749 -3.265 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.134 0.338 -2.519 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.170 2.382 -2.200 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.118 1.229 -4.174 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.658 0.477 -2.695 0.00 0.00 H+0 HETATM 98 H UNK 0 1.519 1.540 -2.368 0.00 0.00 H+0 HETATM 99 H UNK 0 0.285 2.192 -1.303 0.00 0.00 H+0 HETATM 100 H UNK 0 1.044 3.045 -4.961 0.00 0.00 H+0 HETATM 101 H UNK 0 1.931 4.506 -4.597 0.00 0.00 H+0 HETATM 102 H UNK 0 2.583 2.926 -4.138 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.519 6.112 -2.703 0.00 0.00 H+0 HETATM 104 H UNK 0 0.070 6.516 -0.768 0.00 0.00 H+0 HETATM 105 H UNK 0 0.461 7.441 -2.219 0.00 0.00 H+0 HETATM 106 H UNK 0 2.638 7.195 -2.978 0.00 0.00 H+0 HETATM 107 H UNK 0 1.363 4.061 -0.754 0.00 0.00 H+0 HETATM 108 H UNK 0 3.823 3.876 -2.561 0.00 0.00 H+0 HETATM 109 H UNK 0 3.235 2.630 -1.498 0.00 0.00 H+0 HETATM 110 H UNK 0 3.557 4.008 0.470 0.00 0.00 H+0 HETATM 111 H UNK 0 5.259 2.809 -0.101 0.00 0.00 H+0 HETATM 112 H UNK 0 5.193 7.346 -1.811 0.00 0.00 H+0 HETATM 113 H UNK 0 6.193 5.952 -1.418 0.00 0.00 H+0 HETATM 114 H UNK 0 4.910 5.808 -2.603 0.00 0.00 H+0 HETATM 115 H UNK 0 5.873 7.835 0.187 0.00 0.00 H+0 HETATM 116 H UNK 0 7.446 5.953 0.457 0.00 0.00 H+0 HETATM 117 H UNK 0 7.311 6.959 1.935 0.00 0.00 H+0 HETATM 118 H UNK 0 7.764 5.248 2.050 0.00 0.00 H+0 HETATM 119 H UNK 0 3.284 7.475 2.255 0.00 0.00 H+0 HETATM 120 H UNK 0 3.247 5.732 2.451 0.00 0.00 H+0 HETATM 121 H UNK 0 1.652 5.473 0.907 0.00 0.00 H+0 HETATM 122 H UNK 0 1.459 7.231 0.921 0.00 0.00 H+0 HETATM 123 H UNK 0 3.481 8.318 -0.349 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.195 3.599 -4.833 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.396 4.254 -3.759 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.162 -2.032 -2.793 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.790 -2.815 -5.688 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.401 -3.957 -4.379 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.200 -2.775 -4.941 0.00 0.00 H+0 HETATM 130 H UNK 0 -4.788 -5.657 -1.266 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.254 -5.639 -1.255 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.284 -4.880 0.329 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.656 -6.537 0.157 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.823 -5.593 1.493 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.362 -6.947 -0.209 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.289 -6.048 -1.146 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.010 -7.532 -0.215 0.00 0.00 H+0 HETATM 138 H UNK 0 0.709 -6.302 0.649 0.00 0.00 H+0 HETATM 139 H UNK 0 0.483 -4.783 -1.651 0.00 0.00 H+0 HETATM 140 H UNK 0 1.837 -4.653 -0.489 0.00 0.00 H+0 HETATM 141 H UNK 0 0.944 -3.205 -0.989 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.202 -4.822 2.473 0.00 0.00 H+0 HETATM 143 H UNK 0 0.858 -3.846 2.887 0.00 0.00 H+0 HETATM 144 H UNK 0 3.813 -3.921 1.269 0.00 0.00 H+0 HETATM 145 H UNK 0 4.531 -5.912 3.479 0.00 0.00 H+0 HETATM 146 H UNK 0 5.693 -4.917 2.574 0.00 0.00 H+0 HETATM 147 H UNK 0 4.710 -6.146 1.751 0.00 0.00 H+0 HETATM 148 H UNK 0 4.665 -2.871 3.414 0.00 0.00 H+0 HETATM 149 H UNK 0 3.778 -0.965 4.215 0.00 0.00 H+0 HETATM 150 H UNK 0 2.853 1.027 5.038 0.00 0.00 H+0 HETATM 151 H UNK 0 1.125 2.830 4.876 0.00 0.00 H+0 HETATM 152 H UNK 0 0.419 2.015 3.460 0.00 0.00 H+0 HETATM 153 H UNK 0 0.229 0.141 4.809 0.00 0.00 H+0 HETATM 154 H UNK 0 2.640 2.337 2.248 0.00 0.00 H+0 HETATM 155 H UNK 0 4.183 3.778 3.271 0.00 0.00 H+0 HETATM 156 H UNK 0 5.180 1.253 3.571 0.00 0.00 H+0 HETATM 157 H UNK 0 5.486 2.837 2.052 0.00 0.00 H+0 HETATM 158 H UNK 0 3.647 -0.068 1.265 0.00 0.00 H+0 HETATM 159 H UNK 0 5.918 -0.225 1.450 0.00 0.00 H+0 HETATM 160 H UNK 0 2.520 -2.740 5.096 0.00 0.00 H+0 HETATM 161 H UNK 0 3.103 -4.983 7.031 0.00 0.00 H+0 HETATM 162 H UNK 0 4.631 -4.217 7.484 0.00 0.00 H+0 HETATM 163 H UNK 0 3.200 -3.199 7.229 0.00 0.00 H+0 HETATM 164 H UNK 0 2.501 -5.714 4.710 0.00 0.00 H+0 HETATM 165 H UNK 0 0.299 -5.273 5.257 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.046 -7.886 2.321 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.185 -7.144 4.662 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.731 -7.842 4.146 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.564 -6.096 4.267 0.00 0.00 H+0 CONECT 1 2 80 81 82 CONECT 2 3 1 CONECT 3 2 4 46 83 CONECT 4 5 3 84 85 CONECT 5 4 43 6 86 CONECT 6 7 5 CONECT 7 8 41 6 87 CONECT 8 11 7 9 88 CONECT 9 10 8 CONECT 10 9 89 90 91 CONECT 11 12 8 92 93 CONECT 12 11 40 13 94 CONECT 13 14 12 CONECT 14 13 15 39 95 CONECT 15 14 16 96 97 CONECT 16 17 15 98 99 CONECT 17 16 19 18 24 CONECT 18 17 100 101 102 CONECT 19 39 17 20 CONECT 20 19 21 103 CONECT 21 20 22 104 105 CONECT 22 24 37 23 21 CONECT 23 22 106 CONECT 24 22 25 17 107 CONECT 25 24 26 108 109 CONECT 26 28 25 27 110 CONECT 27 26 111 CONECT 28 26 37 30 29 CONECT 29 28 112 113 114 CONECT 30 28 35 31 32 CONECT 31 30 115 CONECT 32 30 33 34 CONECT 33 32 116 117 118 CONECT 34 32 CONECT 35 36 30 119 120 CONECT 36 37 35 121 122 CONECT 37 22 28 36 38 CONECT 38 37 123 CONECT 39 19 14 124 125 CONECT 40 41 12 CONECT 41 7 40 42 126 CONECT 42 41 127 128 129 CONECT 43 44 5 CONECT 44 46 43 45 130 CONECT 45 44 131 132 133 CONECT 46 47 3 44 134 CONECT 47 46 48 CONECT 48 49 79 47 135 CONECT 49 48 50 136 137 CONECT 50 49 53 51 138 CONECT 51 50 52 CONECT 52 51 139 140 141 CONECT 53 50 77 54 142 CONECT 54 55 53 CONECT 55 75 56 54 143 CONECT 56 57 55 CONECT 57 59 56 58 144 CONECT 58 57 145 146 147 CONECT 59 72 57 60 148 CONECT 60 59 61 CONECT 61 70 62 60 149 CONECT 62 63 61 CONECT 63 66 62 64 150 CONECT 64 65 63 151 152 CONECT 65 64 153 CONECT 66 68 63 67 154 CONECT 67 66 155 CONECT 68 70 66 69 156 CONECT 69 68 157 CONECT 70 61 68 71 158 CONECT 71 70 159 CONECT 72 75 59 73 160 CONECT 73 72 74 CONECT 74 73 161 162 163 CONECT 75 55 72 76 164 CONECT 76 75 165 CONECT 77 53 79 78 166 CONECT 78 77 167 168 169 CONECT 79 77 48 CONECT 80 1 CONECT 81 1 CONECT 82 1 CONECT 83 3 CONECT 84 4 CONECT 85 4 CONECT 86 5 CONECT 87 7 CONECT 88 8 CONECT 89 10 CONECT 90 10 CONECT 91 10 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 14 CONECT 96 15 CONECT 97 15 CONECT 98 16 CONECT 99 16 CONECT 100 18 CONECT 101 18 CONECT 102 18 CONECT 103 20 CONECT 104 21 CONECT 105 21 CONECT 106 23 CONECT 107 24 CONECT 108 25 CONECT 109 25 CONECT 110 26 CONECT 111 27 CONECT 112 29 CONECT 113 29 CONECT 114 29 CONECT 115 31 CONECT 116 33 CONECT 117 33 CONECT 118 33 CONECT 119 35 CONECT 120 35 CONECT 121 36 CONECT 122 36 CONECT 123 38 CONECT 124 39 CONECT 125 39 CONECT 126 41 CONECT 127 42 CONECT 128 42 CONECT 129 42 CONECT 130 44 CONECT 131 45 CONECT 132 45 CONECT 133 45 CONECT 134 46 CONECT 135 48 CONECT 136 49 CONECT 137 49 CONECT 138 50 CONECT 139 52 CONECT 140 52 CONECT 141 52 CONECT 142 53 CONECT 143 55 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 58 CONECT 148 59 CONECT 149 61 CONECT 150 63 CONECT 151 64 CONECT 152 64 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 74 CONECT 162 74 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 77 CONECT 167 78 CONECT 168 78 CONECT 169 78 MASTER 0 0 0 0 0 0 0 0 169 0 354 0 END SMILES for NP0041344 (verticilloside I)[H]OC([H])([H])[C@@]1([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])(O[C@@]([H])(O[C@]5([H])[C@]([H])(O[C@@]([H])(O[C@]6([H])C([H])([H])C7=C([H])C([H])([H])[C@]8(O[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]9(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]89O[H])[C@@]7(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[C@]5([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0041344 (verticilloside I)InChI=1S/C55H90O24/c1-24-44(31(66-8)19-37(70-24)74-30-13-14-51(6)29(18-30)12-15-54(64)35(51)22-36(58)52(7)53(63,28(5)57)16-17-55(52,54)65)76-38-20-32(67-9)45(25(2)71-38)77-39-21-33(68-10)46(26(3)72-39)78-50-43(62)48(69-11)47(27(4)73-50)79-49-42(61)41(60)40(59)34(23-56)75-49/h12,24-27,30-50,56,58-65H,13-23H2,1-11H3/t24-,25-,26-,27-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55-/m1/s1 3D Structure for NP0041344 (verticilloside I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H90O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1135.3010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1134.58220 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-[(1R,2R,5S,10S,11R,14S,15S,16R)-10,11,14,16-tetrahydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-[(1R,2R,5S,10S,11R,14S,15S,16R)-10,11,14,16-tetrahydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethanone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([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])(O[C@@]([H])(O[C@]5([H])[C@]([H])(O[C@@]([H])(O[C@]6([H])C([H])([H])C7=C([H])C([H])([H])[C@]8(O[H])[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]9(C([H])([H])[H])[C@](O[H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]89O[H])[C@@]7(C([H])([H])[H])C([H])([H])C6([H])[H])C([H])([H])[C@]5([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H90O24/c1-24-44(31(66-8)19-37(70-24)74-30-13-14-51(6)29(18-30)12-15-54(64)35(51)22-36(58)52(7)53(63,28(5)57)16-17-55(52,54)65)76-38-20-32(67-9)45(25(2)71-38)77-39-21-33(68-10)46(26(3)72-39)78-50-43(62)48(69-11)47(27(4)73-50)79-49-42(61)41(60)40(59)34(23-56)75-49/h12,24-27,30-50,56,58-65H,13-23H2,1-11H3/t24-,25-,26-,27-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52-,53-,54+,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SWZQYQVRKPDYFX-GHOAHSLDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101584910 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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