| Properties | Image |
|---|
| MNX_ID | MNXM26854 |
 |
| reference | lipidmapsM:LMPK12010218 |
| formula | C51H53O25 |
| global charge | 1 |
| mol weight | 1065.96 |
| InChIKey | CPULWZNAIYMCRD-RPCOPJSUSA-O |
| InChI | InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-7-12-29(56)30(57)15-24)72-51-48(44(65)41(62)36(75-51)21-69-38(59)14-6-23-3-10-26(54)11-4-23)76-50-46(67)43(64)40(61)35(74-50)20-68-37(58)13-5-22-1-8-25(53)9-2-22/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C(O)=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)O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-7-12-29(56)30(57)15-24)72-51-48(44(65)41(62)36(75-51)21-69-38(59)14-6-23-3-10-26(54)11-4-23)76-50-46(67)43(64)40(61)35(74-50)20-68-37(58)13-5-22-1-8-25(53)9-2-22/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/t34-,35-,36-,39-,40-,41-,42+,43+,44+,45-,46-,48-,49-,50+,51-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:8][C:25]([OH:53])=[CH:9][CH:2]=[C:22]1[CH:5]=[CH:13][C:37](=[O:58])[O:68][CH2:20][C@@H:35]1[C@@H:40]([OH:61])[C@H:43]([OH:64])[C@@H:46]([OH:67])[C@H:50]([O:76][C@@H:48]2[C@@H:44]([OH:65])[C@H:41]([OH:62])[C@@H:36]([CH2:21][O:69][C:38]([CH:14]=[CH:6][C:23]3=[CH:4][CH:11]=[C:26]([OH:54])[CH:10]=[CH:3]3)=[O:59])[O:75][C@H:51]2[O:72][C:33]2=[CH:18][C:28]3=[C:31]([CH:16]=[C:27]([OH:55])[CH:17]=[C:32]3[O:71][C@H:49]3[C@H:45]([OH:66])[C@@H:42]([OH:63])[C@H:39]([OH:60])[C@@H:34]([CH2:19][OH:52])[O:73]3)[O+:70]=[C:47]2[C:24]2=[CH:15][C:30]([O-:57])=[C:29]([OH:56])[CH:12]=[CH:7]2)[O:74]1 |
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