| Properties | Image |
|---|
| MNX_ID | MNXM1370085 |
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| reference | seedM:cpd00792 |
| formula | C29H34N5O18P |
| global charge | -4 |
| mol weight | 771.582 |
| InChIKey | RDHXBNUVUMZACV-UJHIRKDASA-J |
| InChI | InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,15-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-4/t12-,15?,16-,17-,19-,20+,23-/m0/s1 |
| SMILES | C[C@H](OP(=O)([O-])OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(O)=CC=C2CC2C(=O)NC(=O)N=C21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,15-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,15?,16-,17-,19-,20+,23-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:12]([C:25](=[N:31][C@@H:17]([CH2:4][CH2:6][C:21](=[N:30][C@@H:16]([CH2:5][CH2:7][C:22](=[O:39])[OH:40])[C:27](=[O:44])[OH:45])[OH:38])[C:28](=[O:46])[OH:47])[OH:42])[O:52][P:53]([OH:49])(=[O:50])[O:51][CH2:11][C@H:20]([C@H:23]([C@H:19]([CH2:10][N:34]1[C:18]2=[C:13]([CH:2]=[CH:3][C:14]([OH:35])=[CH:9]2)[CH2:8][CH:15]2[C:24]1=[N:32][C:29](=[O:48])[N:33]=[C:26]2[OH:43])[OH:36])[OH:41])[OH:37] |
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