| Properties | Image |
|---|
| MNX_ID | MNXM166245 |
 |
| reference | vmhM:CE0693 |
| formula | C33H50N7O18P3S |
| global charge | -4 |
| mol weight | 957.783 |
| InChIKey | QERQHDHPFGSFJE-HLOFGFMRSA-J |
| InChI | InChI=1S/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-20,22,26-28,32,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4/b9-8+/t22-,26-,27-,28+,32-/m0/s1 |
| SMILES | CCCCC/C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](N2C=NC3=C(N)N=CN=C32)[C@@H](O)[C@H]1OP(=O)([O-])[O-] |
MNX internals
| InChI (mnx) | InChI=1/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h8-9,19-20,22,26-28,32,44-45H,4-7,10-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/b9-8+/t22-,26-,27-,28+,32-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]/[CH2:10][CH2:11][C:21]([CH2:16][C:24](=[O:43])[S:62][CH2:15][CH2:14][N:35]=[C:23]([CH2:12][CH2:13][N:36]=[C:31]([C@H:28]([C:33]([CH3:2])([CH3:3])[CH2:18][O:55][P:61]([OH:52])(=[O:53])[O:58][P:60]([OH:50])(=[O:51])[O:54][CH2:17][C@H:22]1[C@H:27]([O:57][P:59]([OH:47])([OH:48])=[O:49])[C@H:26]([OH:44])[C@@H:32]([N:40]2[CH:20]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:19][N:38]=[C:30]32)[O:56]1)[OH:45])[OH:46])[OH:42])=[O:41] |
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