| Properties | Image |
|---|
| MNX_ID | MNXM22985 |
 |
| reference | lipidmapsM:LMPK12010028 |
| formula | C33H41O20 |
| global charge | 1 |
| mol weight | 757.671 |
| InChIKey | BJOPHLFZGFZTLP-FEFFISETSA-O |
| InChI | InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1 |
| SMILES | OC[C@H]1O[C@@H](OC2=CC3=[O+]C(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/t18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:12]([OH:37])=[CH:4][CH:2]=[C:11]1[C:29]1=[O+:48][C:16]2=[CH:6][C:13]([O:47][C@H:31]3[C@H:27]([OH:45])[C@@H:24]([OH:42])[C@H:21]([OH:39])[C@@H:18]([CH2:8][OH:34])[O:50]3)=[CH:5][C:15]([O-:38])=[C:14]2[CH:7]=[C:17]1[O:49][C@H:33]1[C@H:30]([O:53][C@H:32]2[C@H:28]([OH:46])[C@@H:25]([OH:43])[C@H:22]([OH:40])[C@@H:19]([CH2:9][OH:35])[O:51]2)[C@@H:26]([OH:44])[C@H:23]([OH:41])[C@@H:20]([CH2:10][OH:36])[O:52]1 |
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