| Properties | Image |
|---|
| MNX_ID | MNXM1100398 |
 |
| reference | metacycM:CPD-16879 |
| formula | C19H27N3O18P2 |
| global charge | -2 |
| mol weight | 647.376 |
| InChIKey | HUKFELOODZKUKI-FOLUKEIKSA-L |
| InChI | InChI=1S/C19H29N3O18P2/c1-7(24)20-12-14(28)16(36-8(2)25)9(5-23)38-18(12)39-42(33,34)40-41(31,32)35-6-10-13(27)15(29)17(37-10)22-4-3-11(26)21-19(22)30/h3-4,9-10,12-18,23,27-29H,5-6H2,1-2H3,(H,20,24)(H,31,32)(H,33,34)(H,21,26,30)/p-2/t9-,10-,12-,13-,14-,15-,16-,17-,18-/m1/s1 |
| SMILES | CC(=O)N[C@H]1[C@@H](OP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C19H29N3O18P2/c1-7(24)20-12-14(28)16(36-8(2)25)9(5-23)38-18(12)39-42(33,34)40-41(31,32)35-6-10-13(27)15(29)17(37-10)22-4-3-11(26)21-19(22)30/h3-4,9-10,12-18,23,27-29H,5-6H2,1-2H3,(H,20,24)(H,31,32)(H,33,34)(H,21,26,30)/t9-,10-,12-,13-,14-,15-,16-,17-,18-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:7](=[N:20][C@@H:12]1[C@@H:14]([OH:28])[C@H:16]([O:36][C:8]([CH3:2])=[O:25])[C@@H:9]([CH2:5][OH:23])[O:38][C@@H:18]1[O:39][P:42]([OH:33])(=[O:34])[O:40][P:41]([OH:31])(=[O:32])[O:35][CH2:6][C@@H:10]1[C@@H:13]([OH:27])[C@@H:15]([OH:29])[C@H:17]([N:22]2[CH:4]=[CH:3][C:11]([OH:26])=[N:21][C:19]2=[O:30])[O:37]1)[OH:24] |
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