| Properties | Image |
|---|
| MNX_ID | MNXM1092982 |
 |
| reference | metacycM:CPD-17277 |
| formula | C16H27N2O14PS |
| global charge | -2 |
| mol weight | 534.433 |
| InChIKey | FVQZBHDUDWCYPF-LBIGFBRHSA-L |
| InChI | InChI=1S/C16H29N2O14PS/c1-5(20)16(33(28,29)30)34-4-6(17)13(25)18-10-12(24)11(23)8(3-19)32-15(10)31-7(14(26)27)2-9(21)22/h5-8,10-12,15-16,19-20,23-24H,2-4,17H2,1H3,(H,18,25)(H,21,22)(H,26,27)(H2,28,29,30)/p-2/t5?,6-,7-,8+,10+,11+,12+,15-,16?/m0/s1 |
| SMILES | CC(O)C(SC[C@H]([NH3+])C(=O)N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O)P(=O)([O-])O |
MNX internals
| InChI (mnx) | InChI=1/C16H29N2O14PS/c1-5(20)16(33(28,29)30)34-4-6(17)13(25)18-10-12(24)11(23)8(3-19)32-15(10)31-7(14(26)27)2-9(21)22/h5-8,10-12,15-16,19-20,23-24H,2-4,17H2,1H3,(H,18,25)(H,21,22)(H,26,27)(H2,28,29,30)/t5?,6-,7-,8+,10+,11+,12+,15-,16?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:5]([CH:16]([P:33]([OH:28])([OH:29])=[O:30])[S:34][CH2:4][C@@H:6]([C:13](=[N:18][C@@H:10]1[C@@H:12]([OH:24])[C@H:11]([OH:23])[C@@H:8]([CH2:3][OH:19])[O:32][C@@H:15]1[O:31][C@@H:7]([CH2:2][C:9](=[O:21])[OH:22])[C:14](=[O:26])[OH:27])[OH:25])[NH2:17])[OH:20] |
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