| Properties | Image |
|---|
| MNX_ID | MNXM1101953 |
 |
| reference | metacycM:CPD-15658 |
| formula | C30H48N7O18P3S |
| global charge | -4 |
| mol weight | 919.734 |
| InChIKey | PDYUUZANEPCZPL-JOQFVOQGSA-J |
| InChI | InChI=1S/C30H52N7O18P3S/c1-4-5-6-7-8-18(38)13-21(40)59-12-11-32-20(39)9-10-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t18-,19-,23-,24-,25+,29-/m1/s1 |
| SMILES | CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C30H52N7O18P3S/c1-4-5-6-7-8-18(38)13-21(40)59-12-11-32-20(39)9-10-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18-,19-,23-,24-,25+,29-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][C@H:18]([CH2:13][C:21](=[O:40])[S:59][CH2:12][CH2:11][N:32]=[C:20]([CH2:9][CH2:10][N:33]=[C:28]([C@@H:25]([C:30]([CH3:2])([CH3:3])[CH2:15][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:14][C@@H:19]1[C@@H:24]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:23]([OH:41])[C@H:29]([N:37]2[CH:17]=[N:36][C:22]3=[C:26]([NH2:31])[N:34]=[CH:16][N:35]=[C:27]32)[O:53]1)[OH:42])[OH:43])[OH:39])[OH:38] |
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