| Properties | Image |
|---|
| MNX_ID | MNXM59767 |
 |
| reference | lipidmapsM:LMPK12112474 |
| formula | C34H42O22 |
| global charge | 0 |
| mol weight | 802.688 |
| InChIKey | OKKLDYKZUSTYOZ-QZSAAOEHSA-N |
| InChI | InChI=1S/C34H42O22/c1-9-19(38)24(43)27(46)32(51-9)50-8-17-22(41)26(45)29(48)34(55-17)56-31-23(42)18-12(36)5-11(52-33-28(47)25(44)21(40)16(7-35)54-33)6-14(18)53-30(31)10-3-13(37)20(39)15(4-10)49-2/h3-6,9,16-17,19,21-22,24-29,32-41,43-48H,7-8H2,1-2H3/t9-,16+,17+,19-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1 |
| SMILES | COC1=C(O)C(O)=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O)O2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C34H42O22/c1-9-19(38)24(43)27(46)32(51-9)50-8-17-22(41)26(45)29(48)34(55-17)56-31-23(42)18-12(36)5-11(52-33-28(47)25(44)21(40)16(7-35)54-33)6-14(18)53-30(31)10-3-13(37)20(39)15(4-10)49-2/h3-6,9,16-17,19,21-22,24-29,32-41,43-48H,7-8H2,1-2H3/t9-,16+,17+,19-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:19]([OH:38])[C@@H:24]([OH:43])[C@@H:27]([OH:46])[C@H:32]([O:50][CH2:8][C@@H:17]2[C@@H:22]([OH:41])[C@H:26]([OH:45])[C@@H:29]([OH:48])[C@H:34]([O:56][C:31]3=[C:30]([C:10]4=[CH:3][C:13]([OH:37])=[C:20]([OH:39])[C:15]([O:49][CH3:2])=[CH:4]4)[O:53][C:14]4=[CH:6][C:11]([O:52][C@H:33]5[C@H:28]([OH:47])[C@@H:25]([OH:44])[C@H:21]([OH:40])[C@@H:16]([CH2:7][OH:35])[O:54]5)=[CH:5][C:12]([OH:36])=[C:18]4[C:23]3=[O:42])[O:55]2)[O:51]1 |
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