| Properties | Image |
|---|
| MNX_ID | MNXM42347 |
 |
| reference | lipidmapsM:LMPK12110384 |
| formula | C29H32O16 |
| global charge | 0 |
| mol weight | 636.559 |
| InChIKey | CFIGQZRNNIVKKQ-FBBDFSIJSA-N |
| InChI | InChI=1S/C29H32O16/c1-11(31)40-10-20-23(36)24(37)26(39)28(44-20)45-27-25(38)22(35)19(9-30)43-29(27)41-14-6-15(33)21-16(34)8-17(42-18(21)7-14)12-2-4-13(32)5-3-12/h2-8,19-20,22-30,32-33,35-39H,9-10H2,1H3/t19-,20-,22-,23-,24-,25+,26-,27-,28+,29-/m1/s1 |
| SMILES | CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(C(=O)C=C(C5=CC=C(O)C=C5)O4)C(O)=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C29H32O16/c1-11(31)40-10-20-23(36)24(37)26(39)28(44-20)45-27-25(38)22(35)19(9-30)43-29(27)41-14-6-15(33)21-16(34)8-17(42-18(21)7-14)12-2-4-13(32)5-3-12/h2-8,19-20,22-30,32-33,35-39H,9-10H2,1H3/t19-,20-,22-,23-,24-,25+,26-,27-,28+,29-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:11](=[O:31])[O:40][CH2:10][C@@H:20]1[C@@H:23]([OH:36])[C@@H:24]([OH:37])[C@@H:26]([OH:39])[C@H:28]([O:45][C@@H:27]2[C@@H:25]([OH:38])[C@H:22]([OH:35])[C@@H:19]([CH2:9][OH:30])[O:43][C@H:29]2[O:41][C:14]2=[CH:6][C:15]([OH:33])=[C:21]3[C:16](=[O:34])[CH:8]=[C:17]([C:12]4=[CH:3][CH:5]=[C:13]([OH:32])[CH:4]=[CH:2]4)[O:42][C:18]3=[CH:7]2)[O:44]1 |
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