| Properties | Image |
|---|
| MNX_ID | MNXM114738 |
 |
| reference | metacycM:CPD-14826 |
| formula | C43H74N7O18P3S |
| global charge | -4 |
| mol weight | 1102.085 |
| InChIKey | GREYPJUHRBULIJ-GNSUAQHMSA-J |
| InChI | InChI=1S/C43H78N7O18P3S/c1-43(2,29-65-71(62,63)68-70(60,61)64-28-32-37(67-69(57,58)59)36(54)42(66-32)50-31-49-35-39(44)47-30-48-40(35)50)38(55)41(56)46-24-23-33(52)45-25-27-72-34(53)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-51/h30-32,36-38,42,51,54-55H,3-29H2,1-2H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t32-,36-,37-,38+,42-/m1/s1 |
| SMILES | CC(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-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCO |
MNX internals
| InChI (mnx) | InChI=1/C43H78N7O18P3S/c1-43(2,29-65-71(62,63)68-70(60,61)64-28-32-37(67-69(57,58)59)36(54)42(66-32)50-31-49-35-39(44)47-30-48-40(35)50)38(55)41(56)46-24-23-33(52)45-25-27-72-34(53)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-51/h30-32,36-38,42,51,54-55H,3-29H2,1-2H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t32-,36-,37-,38+,42-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:43]([CH3:2])([CH2:29][O:65][P:71]([OH:62])(=[O:63])[O:68][P:70]([OH:60])(=[O:61])[O:64][CH2:28][C@@H:32]1[C@@H:37]([O:67][P:69]([OH:57])([OH:58])=[O:59])[C@@H:36]([OH:54])[C@H:42]([N:50]2[CH:31]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:30][N:48]=[C:40]32)[O:66]1)[C@H:38]([C:41](=[N:46][CH2:24][CH2:23][C:33](=[N:45][CH2:25][CH2:27][S:72][C:34]([CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:26][OH:51])=[O:53])[OH:52])[OH:56])[OH:55] |
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