| Properties | Image |
|---|
| MNX_ID | MNXM29317 |
 |
| reference | lipidmapsM:LMPK12010322 |
| formula | C29H33O17 |
| global charge | 1 |
| mol weight | 653.566 |
| InChIKey | JQJYVUBBOXZREC-QAYIWRDMSA-O |
| InChI | InChI=1S/C29H32O17/c1-9-20(35)27(43-10(2)30)25(40)28(42-9)41-8-19-22(37)23(38)24(39)29(46-19)45-18-7-13-14(32)5-12(31)6-17(13)44-26(18)11-3-15(33)21(36)16(34)4-11/h3-7,9,19-20,22-25,27-29,35,37-40H,8H2,1-2H3,(H4-,31,32,33,34,36)/p+1/t9-,19+,20-,22+,23-,24+,25+,27+,28+,29+/m0/s1 |
| SMILES | CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)[O+]=C4C=C(O)C=C(O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C29H32O17/c1-9-20(35)27(43-10(2)30)25(40)28(42-9)41-8-19-22(37)23(38)24(39)29(46-19)45-18-7-13-14(32)5-12(31)6-17(13)44-26(18)11-3-15(33)21(36)16(34)4-11/h3-7,9,19-20,22-25,27-29,35,37-40H,8H2,1-2H3,(H4-,31,32,33,34,36)/t9-,19+,20-,22+,23-,24+,25+,27+,28+,29+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:20]([OH:35])[C@@H:27]([O:43][C:10]([CH3:2])=[O:30])[C@@H:25]([OH:40])[C@H:28]([O:41][CH2:8][C@@H:19]2[C@@H:22]([OH:37])[C@H:23]([OH:38])[C@@H:24]([OH:39])[C@H:29]([O:45][C:18]3=[CH:7][C:13]4=[C:14]([OH:32])[CH:5]=[C:12]([OH:31])[CH:6]=[C:17]4[O+:44]=[C:26]3[C:11]3=[CH:3][C:15]([OH:33])=[C:21]([O-:36])[C:16]([OH:34])=[CH:4]3)[O:46]2)[O:42]1 |
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