| Properties | Image |
|---|
| MNX_ID | MNXM27205 |
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| reference | lipidmapsM:LMPK12010367 |
| formula | C34H37O23 |
| global charge | 1 |
| mol weight | 813.647 |
| InChIKey | KFNIYQMLDQZODP-JAHVNIELSA-O |
| InChI | InChI=1S/C34H36O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h2-6,19-20,26-31,33-34,44-49H,7-10H2,1H3,(H4-,35,36,37,38,39,40,43)/p+1/t19-,20-,26-,27-,28+,29+,30-,31-,33-,34-/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC3=[O+]2)=CC(O)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C34H36O23/c1-50-17-3-11(2-15(36)25(17)43)32-18(55-34-31(49)29(47)27(45)20(57-34)10-52-24(42)8-22(39)40)6-13-14(35)4-12(5-16(13)54-32)53-33-30(48)28(46)26(44)19(56-33)9-51-23(41)7-21(37)38/h2-6,19-20,26-31,33-34,44-49H,7-10H2,1H3,(H4-,35,36,37,38,39,40,43)/t19-,20-,26-,27-,28+,29+,30-,31-,33-,34-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:50][C:17]1=[CH:3][C:11]([C:32]2=[C:18]([O:55][C@H:34]3[C@H:31]([OH:49])[C@@H:29]([OH:47])[C@H:27]([OH:45])[C@@H:20]([CH2:10][O:52][C:24]([CH2:8][C:22](=[O:39])[OH:40])=[O:42])[O:57]3)[CH:6]=[C:13]3[C:14]([OH:35])=[CH:4][C:12](=[O+:53][C@H:33]4[C@H:30]([OH:48])[C@@H:28]([OH:46])[C@H:26]([OH:44])[C@@H:19]([CH2:9][O:51][C:23]([CH2:7][C:21](=[O:37])[OH:38])=[O:41])[O:56]4)[CH:5]=[C:16]3[O:54]2)=[CH:2][C:15]([OH:36])=[C:25]1[O-:43] |
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