| Properties | Image |
|---|
| MNX_ID | MNXM26565 |
 |
| reference | lipidmapsM:LMPK12010263 |
| formula | C33H41O21 |
| global charge | 1 |
| mol weight | 773.67 |
| InChIKey | BMDKCVRDDZIEMR-IZLNJLFPSA-O |
| InChI | InChI=1S/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/p+1/t9-,18+,19+,20-,22+,23-,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)[O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C33H40O21/c1-9-20(38)24(42)27(45)31(49-9)48-8-19-23(41)26(44)29(47)33(54-19)52-17-6-12-15(50-30(17)10-2-13(36)21(39)14(37)3-10)4-11(35)5-16(12)51-32-28(46)25(43)22(40)18(7-34)53-32/h2-6,9,18-20,22-29,31-34,38,40-47H,7-8H2,1H3,(H3-,35,36,37,39)/t9-,18+,19+,20-,22+,23-,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:20]([OH:38])[C@@H:24]([OH:42])[C@@H:27]([OH:45])[C@H:31]([O:48][CH2:8][C@@H:19]2[C@H:23]([OH:41])[C@H:26]([OH:44])[C@@H:29]([OH:47])[C@H:33]([O:52][C:17]3=[CH:6][C:12]4=[C:15]([CH:4]=[C:11]([OH:35])[CH:5]=[C:16]4[O:51][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:34])[O:53]4)[O+:50]=[C:30]3[C:10]3=[CH:2][C:13]([OH:36])=[C:21]([O-:39])[C:14]([OH:37])=[CH:3]3)[O:54]2)[O:49]1 |
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