| Properties | Image |
|---|
| MNX_ID | MNXM1368620 |
 |
| reference | metacycM:CPD-8675 |
| formula | C39H38N2O21 |
| global charge | -2 |
| mol weight | 870.726 |
| InChIKey | VYAFZESLHLWKCS-QBXHKHJLSA-L |
| InChI | InChI=1S/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/p-2/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38+,39-/m0/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)O[C@H]1[C@H](O[C@H]2[C@H](OC3=CC4=C(C=C3O)/[N+](=C/C=C3/C=C(C(=O)[O-])[NH2+][C@H](C(=O)[O-])C3)[C@H](C(=O)[O-])C4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](C(=O)[O-])[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H40N2O21/c42-14-25-27(46)28(47)33(62-39-32(30(49)29(48)31(61-39)37(56)57)60-26(45)6-3-15-1-4-18(43)5-2-15)38(59-25)58-24-12-17-11-22(36(54)55)41(21(17)13-23(24)44)8-7-16-9-19(34(50)51)40-20(10-16)35(52)53/h1-9,12-13,20,22,25,27-33,38-39,42,46-49H,10-11,14H2,(H6,43,44,45,50,51,52,53,54,55,56,57)/t20-,22-,25+,27+,28-,29-,30-,31-,32+,33+,38+,39-/m0/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:4][C:18]([O-:43])=[CH:5][CH:2]=[C:15]1[CH:3]=[CH:6][C:26](=[O:45])[O:60][C@@H:32]1[C@@H:30]([OH:49])[C@H:29]([OH:48])[C@@H:31]([C:37](=[O:56])[OH:57])[O:61][C@H:39]1[O:62][C@@H:33]1[C@@H:28]([OH:47])[C@H:27]([OH:46])[C@@H:25]([CH2:14][OH:42])[O:59][C@H:38]1[O:58][C:24]1=[C:23]([OH:44])[CH:13]=[C:21]2[C:17](=[CH:12]1)[CH2:11][C@@H:22]([C:36](=[O:54])[OH:55])[N+:41]2=[CH:8][CH:7]=[C:16]1[CH:9]=[C:19]([C:34](=[O:50])[OH:51])[NH:40][C@H:20]([C:35](=[O:52])[OH:53])[CH2:10]1 |
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