| Properties | Image |
|---|
| MNX_ID | MNXM1103783 |
 |
| reference | seedM:cpd20967 |
| formula | C34H52N7O24P2 |
| global charge | -3 |
| mol weight | 1004.763 |
| InChIKey | WXBLSQNZKMJACT-PIRUYWTCSA-K |
| InChI | InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-3/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/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](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@H:14]([C:28](=[N:39][C@H:18]([CH2:7][CH2:8][C:21](=[N:38][C@H:17]([CH2:6][CH2:4][CH2:5][CH2:10][NH2:35])[C:31](=[O:51])[OH:52])[OH:44])[C:32](=[O:53])[OH:54])[OH:49])[N:36]=[C:29]([C@@H:15]([CH3:2])[O:61][C@@H:27]1[C@@H:23]([N:37]=[C:16]([CH3:3])[OH:43])[C@@H:33]([O:64][P:67]([OH:58])(=[O:59])[O:65][P:66]([OH:56])(=[O:57])[O:60][CH2:13][C@@H:20]2[C@@H:24]([OH:46])[C@@H:26]([OH:48])[C@H:30]([N:41]3[CH:11]=[CH:9][C:22]([OH:45])=[N:40][C:34]3=[O:55])[O:62]2)[O:63][C@H:19]([CH2:12][OH:42])[C@H:25]1[OH:47])[OH:50] |
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