| Properties | Image |
|---|
| MNX_ID | MNXM1372545 |
 |
| reference | seedM:cpd09278 |
| formula | C42H38O24 |
| global charge | -2 |
| mol weight | 926.742 |
| InChIKey | LIWFZGIUNNZHHB-AGRAAVAQSA-L |
| InChI | InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-43,45-46,54-58H,13-16H2,(H,47,48)(H,49,50)/p-2/b8-2+/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 |
| SMILES | O=C1C=C2OC(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)C=C2C(O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](OC(=O)CC(=O)[O-])[C@H](O)[C@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-43,45-46,54-58H,13-16H2,(H,47,48)(H,49,50)/b8-2+/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:7][C:22]([OH:45])=[C:23]([OH:46])[CH:9]=[C:17]1/[CH:2]=[CH:8]/[C:31](=[O:51])[O:59][CH2:15][C@@H:27]1[C@@H:34]([OH:54])[C@H:35]([OH:55])[C@@H:37]([OH:57])[C@H:41]([O:63][C:26]2=[C:39]([C:18]3=[CH:4][CH:6]=[C:19]([OH:43])[CH:5]=[CH:3]3)[O:61][C:24]3=[CH:10][C:20](=[O:44])[CH:11]=[C:25]([O:62][C@H:42]4[C@H:38]([OH:58])[C@@H:36]([OH:56])[C@H:40]([O:66][C:33]([CH2:14][C:30](=[O:49])[OH:50])=[O:53])[C@@H:28]([CH2:16][O:60][C:32]([CH2:13][C:29](=[O:47])[OH:48])=[O:52])[O:65]4)[C:21]3=[CH:12]2)[O:64]1 |
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