| Properties | Image |
|---|
| MNX_ID | MNXM27862 |
 |
| reference | lipidmapsM:LMPK12010392 |
| formula | C44H45O25 |
| global charge | 1 |
| mol weight | 973.819 |
| InChIKey | WLRHEJRFVKWTOH-OUOHEMENSA-O |
| InChI | InChI=1S/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,42-44,55-59H,14-17H2,1-2H3,(H4-,45,46,47,48,49,50,51,54)/p+1/t28-,29-,36-,37+,38-,39-,40-,42-,43-,44-/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]4O)=CC(O)=CC3=[O+]2)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C44H44O25/c1-60-25-9-19(10-26(61-2)35(25)54)41-27(66-43-39(58)37(56)36(55)28(67-43)16-62-32(51)8-5-18-3-6-20(45)7-4-18)13-22-23(64-41)11-21(46)12-24(22)65-44-40(59)38(57)42(69-34(53)15-31(49)50)29(68-44)17-63-33(52)14-30(47)48/h3-13,28-29,36-40,42-44,55-59H,14-17H2,1-2H3,(H4-,45,46,47,48,49,50,51,54)/t28-,29-,36-,37+,38-,39-,40-,42-,43-,44-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:60][C:25]1=[C:35]([O-:54])[C:26]([O:61][CH3:2])=[CH:10][C:19]([C:41]2=[O+:64][C:23]3=[C:22]([CH:13]=[C:27]2[O:66][C@H:43]2[C@H:39]([OH:58])[C@@H:37]([OH:56])[C@H:36]([OH:55])[C@@H:28]([CH2:16][O:62][C:32]([CH:8]=[CH:5][C:18]4=[CH:4][CH:7]=[C:20]([OH:45])[CH:6]=[CH:3]4)=[O:51])[O:67]2)[C:24]([O:65][C@H:44]2[C@H:40]([OH:59])[C@@H:38]([OH:57])[C@H:42]([O:69][C:34]([CH2:15][C:31](=[O:49])[OH:50])=[O:53])[C@@H:29]([CH2:17][O:63][C:33]([CH2:14][C:30](=[O:47])[OH:48])=[O:52])[O:68]2)=[CH:12][C:21]([OH:46])=[CH:11]3)=[CH:9]1 |
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