| Properties | Image |
|---|
| MNX_ID | MNXM147628 |
 |
| reference | metacycM:CPD-17403 |
| formula | C41H64N7O18P3S |
| global charge | -4 |
| mol weight | 1067.983 |
| InChIKey | GCCBKKQIEMQVGW-PKAYEDJNSA-J |
| InChI | InChI=1S/C41H68N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16-17,20,27-30,34-36,40,49,52-53H,4,7-12,14-15,18-19,21-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-4/b6-5-,16-13-,20-17+/t29-,30-,34-,35-,36+,40-/m1/s1 |
| SMILES | CC/C=C\CC[C@@H](O)C/C=C\CCCCCCC/C=C/C(=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/C41H68N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16-17,20,27-30,34-36,40,49,52-53H,4,7-12,14-15,18-19,21-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b6-5-,16-13-,20-17+/t29-,30-,34-,35-,36+,40-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:15][CH2:18][C@H:29]([CH2:19]/[CH:16]=[CH:13]\[CH2:11][CH2:9][CH2:7][CH2:8][CH2:10][CH2:12][CH2:14]/[CH:17]=[CH:20]/[C:32](=[O:51])[S:70][CH2:24][CH2:23][N:43]=[C:31]([CH2:21][CH2:22][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:26][O:63][P:69]([OH:60])(=[O:61])[O:66][P:68]([OH:58])(=[O:59])[O:62][CH2:25][C@@H:30]1[C@@H:35]([O:65][P:67]([OH:55])([OH:56])=[O:57])[C@@H:34]([OH:52])[C@H:40]([N:48]2[CH:28]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:27][N:46]=[C:38]32)[O:64]1)[OH:53])[OH:54])[OH:50])[OH:49] |
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