| Properties | Image |
|---|
| MNX_ID | MNXM97357 |
 |
| reference | chebi:143950 |
| formula | C31H46N7O17P3S |
| global charge | -4 |
| mol weight | 913.73 |
| InChIKey | IOIRXYHMXCHGNR-JRAGNYAJSA-J |
| InChI | InChI=1S/C31H50N7O17P3S/c1-16(2)11-17-20(31(17,5)6)29(43)59-10-9-33-19(39)7-8-34-27(42)24(41)30(3,4)13-52-58(49,50)55-57(47,48)51-12-18-23(54-56(44,45)46)22(40)28(53-18)38-15-37-21-25(32)35-14-36-26(21)38/h11,14-15,17-18,20,22-24,28,40-41H,7-10,12-13H2,1-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t17-,18-,20+,22-,23-,24+,28-/m1/s1 |
| SMILES | CC(C)=C[C@@H]1[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=NC4=C3N=CN=C4N)[C@H](O)[C@@H]2OP(=O)([O-])[O-])C1(C)C |
MNX internals
| InChI (mnx) | InChI=1/C31H50N7O17P3S/c1-16(2)11-17-20(31(17,5)6)29(43)59-10-9-33-19(39)7-8-34-27(42)24(41)30(3,4)13-52-58(49,50)55-57(47,48)51-12-18-23(54-56(44,45)46)22(40)28(53-18)38-15-37-21-25(32)35-14-36-26(21)38/h11,14-15,17-18,20,22-24,28,40-41H,7-10,12-13H2,1-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/t17-,18-,20+,22-,23-,24+,28-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:16]([CH3:2])=[CH:11][C@@H:17]1[C@@H:20]([C:29](=[O:43])[S:59][CH2:10][CH2:9][N:33]=[C:19]([CH2:7][CH2:8][N:34]=[C:27]([C@@H:24]([C:30]([CH3:3])([CH3:4])[CH2:13][O:52][P:58]([OH:49])(=[O:50])[O:55][P:57]([OH:47])(=[O:48])[O:51][CH2:12][C@@H:18]2[C@@H:23]([O:54][P:56]([OH:44])([OH:45])=[O:46])[C@@H:22]([OH:40])[C@H:28]([N:38]3[CH:15]=[N:37][C:21]4=[C:25]([NH2:32])[N:35]=[CH:14][N:36]=[C:26]43)[O:53]2)[OH:41])[OH:42])[OH:39])[C:31]1([CH3:5])[CH3:6] |
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