| Properties | Image |
|---|
| MNX_ID | MNXM24908 |
 |
| reference | lipidmapsM:LMPK12010318 |
| formula | C56H59O31 |
| global charge | 1 |
| mol weight | 1228.057 |
| InChIKey | LLPGJSHOOSZIFB-WFCHPJICSA-O |
| InChI | InChI=1S/C56H58O31/c1-76-33-11-22(3-7-27(33)58)5-9-40(64)78-19-36-44(68)48(72)51(75)55(85-36)87-53-49(73)46(70)38(20-79-41(65)10-6-23-4-8-28(59)34(12-23)77-2)86-56(53)83-35-17-26-31(81-52(35)24-13-29(60)43(67)30(61)14-24)15-25(57)16-32(26)82-54-50(74)47(71)45(69)37(84-54)21-80-42(66)18-39(62)63/h3-17,36-38,44-51,53-56,68-75H,18-21H2,1-2H3,(H6-,57,58,59,60,61,62,63,64,65,67)/p+1/t36-,37-,38-,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55+,56-/m1/s1 |
| SMILES | COC1=C(O)C=CC(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C(C5=CC(O)=C(O)C(O)=C5)[O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)O[C@H](COC(=O)/C=C/C4=CC(OC)=C(O)C=C4)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C56H58O31/c1-76-33-11-22(3-7-27(33)58)5-9-40(64)78-19-36-44(68)48(72)51(75)55(85-36)87-53-49(73)46(70)38(20-79-41(65)10-6-23-4-8-28(59)34(12-23)77-2)86-56(53)83-35-17-26-31(81-52(35)24-13-29(60)43(67)30(61)14-24)15-25(57)16-32(26)82-54-50(74)47(71)45(69)37(84-54)21-80-42(66)18-39(62)63/h3-17,36-38,44-51,53-56,68-75H,18-21H2,1-2H3,(H6-,57,58,59,60,61,62,63,64,65,67)/t36-,37-,38-,44-,45-,46-,47+,48+,49+,50-,51-,53-,54-,55+,56-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:76][C:33]1=[C:27]([OH:58])[CH:7]=[CH:3][C:22]([CH:5]=[CH:9][C:40](=[O:64])[O:78][CH2:19][C@@H:36]2[C@@H:44]([OH:68])[C@H:48]([OH:72])[C@@H:51]([OH:75])[C@H:55]([O:87][C@@H:53]3[C@@H:49]([OH:73])[C@H:46]([OH:70])[C@@H:38]([CH2:20][O:79][C:41]([CH:10]=[CH:6][C:23]4=[CH:12][C:34]([O:77][CH3:2])=[C:28]([OH:59])[CH:8]=[CH:4]4)=[O:65])[O:86][C@H:56]3[O:83][C:35]3=[CH:17][C:26]4=[C:31]([CH:15]=[C:25]([OH:57])[CH:16]=[C:32]4[O:82][C@H:54]4[C@H:50]([OH:74])[C@@H:47]([OH:71])[C@H:45]([OH:69])[C@@H:37]([CH2:21][O:80][C:42]([CH2:18][C:39](=[O:62])[OH:63])=[O:66])[O:84]4)[O+:81]=[C:52]3[C:24]3=[CH:13][C:29]([OH:60])=[C:43]([O-:67])[C:30]([OH:61])=[CH:14]3)[O:85]2)=[CH:11]1 |
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