| Properties | Image |
|---|
| MNX_ID | MNXM28104 |
 |
| reference | lipidmapsM:LMPK12010336 |
| formula | C30H33O20 |
| global charge | 1 |
| mol weight | 713.574 |
| InChIKey | KKMPMQKPBOCHRG-YEQKKNNOSA-O |
| InChI | InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p+1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 |
| SMILES | O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=C(C3=CC(O)=C(O)C(O)=C3)[O+]=C3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-4-10(32)3-14-11(15)5-16(28(46-14)9-1-12(33)21(38)13(34)2-9)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[C:9]([C:28]2=[O+:46][C:14]3=[C:11]([CH:5]=[C:16]2[O:48][C@H:30]2[C@H:27]([OH:44])[C@@H:25]([OH:42])[C@H:23]([OH:40])[C@@H:18]([CH2:8][O:45][C:20]([CH2:6][C:19](=[O:35])[OH:36])=[O:37])[O:50]2)[C:15]([O:47][C@H:29]2[C@H:26]([OH:43])[C@@H:24]([OH:41])[C@H:22]([OH:39])[C@@H:17]([CH2:7][OH:31])[O:49]2)=[CH:4][C:10]([OH:32])=[CH:3]3)[CH:2]=[C:13]([OH:34])[C:21]([O-:38])=[C:12]1[OH:33] |
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