| Properties | Image |
|---|
| MNX_ID | MNXM27197 |
 |
| reference | lipidmapsM:LMPK12010353 |
| formula | C34H43O22 |
| global charge | 1 |
| mol weight | 803.696 |
| InChIKey | KBVVCTUMEKXAJL-MISFFBJPSA-O |
| InChI | InChI=1S/C34H42O22/c1-49-16-3-10(2-14(38)21(16)39)31-17(6-12-13(37)4-11(36)5-15(12)52-31)53-34-30(48)27(45)24(42)20(56-34)9-51-33-29(47)26(44)23(41)19(55-33)8-50-32-28(46)25(43)22(40)18(7-35)54-32/h2-6,18-20,22-30,32-35,40-48H,7-9H2,1H3,(H3-,36,37,38,39)/p+1/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1 |
| SMILES | COC1=C(O)C(O)=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3=[O+]2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C34H42O22/c1-49-16-3-10(2-14(38)21(16)39)31-17(6-12-13(37)4-11(36)5-15(12)52-31)53-34-30(48)27(45)24(42)20(56-34)9-51-33-29(47)26(44)23(41)19(55-33)8-50-32-28(46)25(43)22(40)18(7-35)54-32/h2-6,18-20,22-30,32-35,40-48H,7-9H2,1H3,(H3-,36,37,38,39)/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:49][C:16]1=[CH:3][C:10]([C:31]2=[O+:52][C:15]3=[CH:5][C:11]([OH:36])=[CH:4][C:13]([OH:37])=[C:12]3[CH:6]=[C:17]2[O:53][C@H:34]2[C@H:30]([OH:48])[C@@H:27]([OH:45])[C@H:24]([OH:42])[C@@H:20]([CH2:9][O:51][C@H:33]3[C@H:29]([OH:47])[C@@H:26]([OH:44])[C@H:23]([OH:41])[C@@H:19]([CH2:8][O:50][C@H:32]4[C@H:28]([OH:46])[C@@H:25]([OH:43])[C@H:22]([OH:40])[C@@H:18]([CH2:7][OH:35])[O:54]4)[O:55]3)[O:56]2)=[CH:2][C:14]([OH:38])=[C:21]1[O-:39] |
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