| Properties | Image |
|---|
| MNX_ID | MNXM147805 |
 |
| reference | metacycM:CPD-15369 |
| formula | C41H68N7O19P3S |
| global charge | -4 |
| mol weight | 1088.014 |
| InChIKey | CHMQNMKVOYFHHX-SGPQCWJRSA-J |
| InChI | InChI=1S/C41H72N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-30,34-36,40,49-50,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/b14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 |
| SMILES | CCCCCC[C@@H](O)C/C=C\CCCCCCC[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/C41H72N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-30,34-36,40,49-50,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/b14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:13][CH2:16][C@H:28]([CH2:17]/[CH:14]=[CH:11]\[CH2:9][CH2:7][CH2:8][CH2:10][CH2:12][CH2:15][CH2:18][C@H:29]([CH2:23][C:32](=[O:52])[S:71][CH2:22][CH2:21][N:43]=[C:31]([CH2:19][CH2:20][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:25][O:64][P:70]([OH:61])(=[O:62])[O:67][P:69]([OH:59])(=[O:60])[O:63][CH2:24][C@@H:30]1[C@@H:35]([O:66][P:68]([OH:56])([OH:57])=[O:58])[C@@H:34]([OH:53])[C@H:40]([N:48]2[CH:27]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:26][N:46]=[C:38]32)[O:65]1)[OH:54])[OH:55])[OH:51])[OH:50])[OH:49] |
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