| Properties | Image |
|---|
| MNX_ID | MNXM24371 |
 |
| reference | lipidmapsM:LMPK12010085 |
| formula | C40H45O22 |
| global charge | 1 |
| mol weight | 877.778 |
| InChIKey | LQFOAAUHSVQTNW-WCEUWYDISA-O |
| InChI | InChI=1S/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/p+1/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1 |
| SMILES | O=C(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=C3C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/t24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34-,35-,38-,39-,40-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:5][C:17]([OH:43])=[CH:6][CH:2]=[C:15]1[C:36]1=[O+:58][C:22]2=[CH:10][C:19]([O:57][C@H:39]3[C@H:34]([OH:52])[C@@H:32]([OH:50])[C@H:29]([OH:47])[C@@H:26]([CH2:14][O:55][C:37]([C:16]4=[CH:4][CH:8]=[C:18]([O:56][C@H:38]5[C@H:33]([OH:51])[C@@H:30]([OH:48])[C@H:27]([OH:45])[C@@H:24]([CH2:12][OH:41])[O:60]5)[CH:7]=[CH:3]4)=[O:54])[O:62]3)=[CH:9][C:21]([O-:44])=[C:20]2[CH:11]=[C:23]1[O:59][C@H:40]1[C@H:35]([OH:53])[C@@H:31]([OH:49])[C@H:28]([OH:46])[C@@H:25]([CH2:13][OH:42])[O:61]1 |
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