| Properties | Image |
|---|
| MNX_ID | MNXM24041 |
 |
| reference | lipidmapsM:LMPK12010037 |
| formula | C29H33O16 |
| global charge | 1 |
| mol weight | 637.567 |
| InChIKey | WHGIHNHKFKWHED-SOVXHDQISA-O |
| InChI | InChI=1S/C29H32O16/c1-11(31)40-10-20-22(35)24(37)26(39)28(45-20)42-17-7-14(33)6-16-15(17)8-18(27(41-16)12-2-4-13(32)5-3-12)43-29-25(38)23(36)21(34)19(9-30)44-29/h2-8,19-26,28-30,34-39H,9-10H2,1H3,(H-,32,33)/p+1/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 |
| SMILES | CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C29H32O16/c1-11(31)40-10-20-22(35)24(37)26(39)28(45-20)42-17-7-14(33)6-16-15(17)8-18(27(41-16)12-2-4-13(32)5-3-12)43-29-25(38)23(36)21(34)19(9-30)44-29/h2-8,19-26,28-30,34-39H,9-10H2,1H3,(H-,32,33)/t19-,20-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:11](=[O:31])[O:40][CH2:10][C@@H:20]1[C@@H:22]([OH:35])[C@H:24]([OH:37])[C@@H:26]([OH:39])[C@H:28]([O:42][C:17]2=[CH:7][C:14]([O-:33])=[CH:6][C:16]3=[C:15]2[CH:8]=[C:18]([O:43][C@H:29]2[C@H:25]([OH:38])[C@@H:23]([OH:36])[C@H:21]([OH:34])[C@@H:19]([CH2:9][OH:30])[O:44]2)[C:27]([C:12]2=[CH:3][CH:5]=[C:13]([OH:32])[CH:4]=[CH:2]2)=[O+:41]3)[O:45]1 |
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