| Properties | Image |
|---|
| MNX_ID | MNXM28961 |
 |
| reference | lipidmapsM:LMPK12010254 |
| formula | C44H51O24 |
| global charge | 1 |
| mol weight | 963.868 |
| InChIKey | YJBRZIKOXLESQY-PWXSKXFRSA-O |
| InChI | InChI=1S/C44H50O24/c1-59-25-9-17(3-6-21(25)48)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-23(62-40(27)18-5-7-22(49)26(10-18)60-2)11-19(47)12-24(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49,50)/p+1/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1 |
| SMILES | COC1=C(O)C=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC3=C(C4=CC(OC)=C(O)C=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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C44H50O24/c1-59-25-9-17(3-6-21(25)48)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-23(62-40(27)18-5-7-22(49)26(10-18)60-2)11-19(47)12-24(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49,50)/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:59][C:25]1=[C:21]([OH:48])[CH:6]=[CH:3][C:17]([CH:4]=[CH:8][C:31](=[O:50])[O:61][CH2:16][C@@H:30]2[C@@H:34]([OH:53])[C@H:37]([OH:56])[C@@H:41]([O:68][C@H:43]3[C@H:39]([OH:58])[C@@H:36]([OH:55])[C@H:33]([OH:52])[C@@H:29]([CH2:15][OH:46])[O:66]3)[C@H:44]([O:64][C:27]3=[CH:13][C:20]4=[C:23]([CH:11]=[C:19]([OH:47])[CH:12]=[C:24]4[O:63][C@H:42]4[C@H:38]([OH:57])[C@@H:35]([OH:54])[C@H:32]([OH:51])[C@@H:28]([CH2:14][OH:45])[O:65]4)[O+:62]=[C:40]3[C:18]3=[CH:10][C:26]([O:60][CH3:2])=[C:22]([O-:49])[CH:7]=[CH:5]3)[O:67]2)=[CH:9]1 |
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