| Properties | Image |
|---|
| MNX_ID | MNXM29203 |
 |
| reference | lipidmapsM:LMPK12010408 |
| formula | C38H41O19 |
| global charge | 1 |
| mol weight | 801.727 |
| InChIKey | OTVHGFISQWNLDE-HVVLFMOCSA-O |
| InChI | InChI=1S/C38H40O19/c1-15-35(57-28(43)7-5-16-4-6-20(40)22(42)8-16)32(47)34(49)37(53-15)52-14-27-30(45)31(46)33(48)38(56-27)55-26-13-19-21(41)11-18(39)12-23(19)54-36(26)17-9-24(50-2)29(44)25(10-17)51-3/h4-13,15,27,30-35,37-38,45-49H,14H2,1-3H3,(H4-,39,40,41,42,43,44)/p+1/t15-,27+,30+,31-,32-,33+,34+,35-,37+,38+/m0/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](OC(=O)/C=C/C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3=[O+]2)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C38H40O19/c1-15-35(57-28(43)7-5-16-4-6-20(40)22(42)8-16)32(47)34(49)37(53-15)52-14-27-30(45)31(46)33(48)38(56-27)55-26-13-19-21(41)11-18(39)12-23(19)54-36(26)17-9-24(50-2)29(44)25(10-17)51-3/h4-13,15,27,30-35,37-38,45-49H,14H2,1-3H3,(H4-,39,40,41,42,43,44)/b7-5?/t15-,27+,30+,31-,32-,33+,34+,35-,37+,38+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@H:15]1[C@H:35]([O+:57]=[C:28]([CH:7]=[CH:5][C:16]2=[CH:8][C:22]([OH:42])=[C:20]([OH:40])[CH:6]=[CH:4]2)[OH:43])[C@@H:32]([OH:47])[C@@H:34]([OH:49])[C@H:37]([O:52][CH2:14][C@@H:27]2[C@@H:30]([OH:45])[C@H:31]([OH:46])[C@@H:33]([OH:48])[C@H:38]([O:55][C:26]3=[C:36]([C:17]4=[CH:9][C:24]([O:50][CH3:2])=[C:29]([O-:44])[C:25]([O:51][CH3:3])=[CH:10]4)[O:54][C:23]4=[CH:12][C:18]([OH:39])=[CH:11][C:21](=[O:41])[C:19]4=[CH:13]3)[O:56]2)[O:53]1 |
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