| Properties | Image |
|---|
| MNX_ID | MNXM25445 |
 |
| reference | lipidmapsM:LMPK12010311 |
| formula | C31H35O21 |
| global charge | 1 |
| mol weight | 743.6 |
| InChIKey | PHTJSTPAIIRNLP-QAGIGJJWSA-O |
| InChI | InChI=1S/C31H34O21/c32-7-18-22(39)24(41)26(43)30(51-18)49-16-4-10(33)3-15-11(16)5-17(28(48-15)9-1-12(34)21(38)13(35)2-9)50-31-27(44)25(42)23(40)19(52-31)8-47-20(37)6-14(36)29(45)46/h1-5,14,18-19,22-27,30-32,36,39-44H,6-8H2,(H4-,33,34,35,38,45,46)/p+1/t14?,18-,19-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1 |
| SMILES | O=C(CC(O)C(=O)O)OC[C@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C31H34O21/c32-7-18-22(39)24(41)26(43)30(51-18)49-16-4-10(33)3-15-11(16)5-17(28(48-15)9-1-12(34)21(38)13(35)2-9)50-31-27(44)25(42)23(40)19(52-31)8-47-20(37)6-14(36)29(45)46/h1-5,14,18-19,22-27,30-32,36,39-44H,6-8H2,(H4-,33,34,35,38,45,46)/t14?,18-,19-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[C:9]([C:28]2=[O+:48][C:15]3=[C:11]([CH:5]=[C:17]2[O:50][C@H:31]2[C@H:27]([OH:44])[C@@H:25]([OH:42])[C@H:23]([OH:40])[C@@H:19]([CH2:8][O:47][C:20]([CH2:6][CH:14]([C:29](=[O:45])[O-:46])[OH:36])=[O:37])[O:52]2)[C:16]([O:49][C@H:30]2[C@H:26]([OH:43])[C@@H:24]([OH:41])[C@H:22]([OH:39])[C@@H:18]([CH2:7][OH:32])[O:51]2)=[CH:4][C:10]([OH:33])=[CH:3]3)[CH:2]=[C:13]([OH:35])[C:21]([OH:38])=[C:12]1[OH:34] |
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