| Properties | Image |
|---|
| MNX_ID | MNXM1132461 |
 |
| reference | metacycM:CPD-23612 |
| formula | C41H58N7O20P3S |
| global charge | -4 |
| mol weight | 1093.933 |
| InChIKey | CVVCEOQRMRPVMN-UMGRXMOMSA-J |
| InChI | InChI=1S/C41H62N7O20P3S/c1-21(23(49)6-9-39(4)26(50)7-10-41-15-22-14-24(31(39)41)66-40(22,5)17-41)37(55)72-13-12-43-27(51)8-11-44-35(54)32(53)38(2,3)18-64-71(61,62)68-70(59,60)63-16-25-30(67-69(56,57)58)29(52)36(65-25)48-20-47-28-33(42)45-19-46-34(28)48/h7,10,19-25,29-32,36,49,52-53H,6,8-9,11-18H2,1-5H3,(H,43,51)(H,44,54)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-4/t21?,22-,23+,24+,25-,29-,30-,31+,32+,36-,39-,40+,41+/m1/s1 |
| SMILES | CC(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-])[C@@H](O)CC[C@]1(C)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@@]4(C)C2)[C@H]31 |
MNX internals
| InChI (mnx) | InChI=1/C41H62N7O20P3S/c1-21(23(49)6-9-39(4)26(50)7-10-41-15-22-14-24(31(39)41)66-40(22,5)17-41)37(55)72-13-12-43-27(51)8-11-44-35(54)32(53)38(2,3)18-64-71(61,62)68-70(59,60)63-16-25-30(67-69(56,57)58)29(52)36(65-25)48-20-47-28-33(42)45-19-46-34(28)48/h7,10,19-25,29-32,36,49,52-53H,6,8-9,11-18H2,1-5H3,(H,43,51)(H,44,54)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/t21?,22-,23+,24+,25-,29-,30-,31+,32+,36-,39-,40+,41+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:21]([C@H:23]([CH2:6][CH2:9][C@:39]1([CH3:4])[C:26](=[O:50])[CH:7]=[CH:10][C@@:41]23[CH2:15][C@H:22]4[CH2:14][C@@H:24]([C@@H:31]12)[O:66][C@@:40]4([CH3:5])[CH2:17]3)[OH:49])[C:37](=[O:55])[S:72][CH2:13][CH2:12][N:43]=[C:27]([CH2:8][CH2:11][N:44]=[C:35]([C@@H:32]([C:38]([CH3:2])([CH3:3])[CH2:18][O:64][P:71]([OH:61])(=[O:62])[O:68][P:70]([OH:59])(=[O:60])[O:63][CH2:16][C@@H:25]1[C@@H:30]([O:67][P:69]([OH:56])([OH:57])=[O:58])[C@@H:29]([OH:52])[C@H:36]([N:48]2[CH:20]=[N:47][C:28]3=[C:34]2[N:46]=[CH:19][N:45]=[C:33]3[NH2:42])[O:65]1)[OH:53])[OH:54])[OH:51] |
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