| Properties | Image |
|---|
| MNX_ID | MNXM23265 |
 |
| reference | lipidmapsM:LMPK12010059 |
| formula | C55H57O28 |
| global charge | 1 |
| mol weight | 1166.033 |
| InChIKey | QUOBCHCSNDAZER-GWCBQTKKSA-O |
| InChI | InChI=1S/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/p+1/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4=C(C5=CC=C(O)C=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=C(O)C=C4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C55H56O28/c1-72-34-15-25(16-35(73-2)44(34)66)6-14-41(63)82-51-43(65)31(59)21-76-54(51)83-52-48(70)46(68)38(22-74-40(62)13-5-24-3-9-27(56)10-4-24)81-55(52)79-36-19-30-32(77-50(36)26-7-11-28(57)12-8-26)17-29(58)18-33(30)78-53-49(71)47(69)45(67)37(80-53)23-75-42(64)20-39(60)61/h3-19,31,37-38,43,45-49,51-55,59,65,67-71H,20-23H2,1-2H3,(H4-,56,57,58,60,61,62,63,66)/b13-5?/t31-,37-,38-,43+,45-,46-,47+,48+,49-,51-,52-,53-,54+,55-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:72][C:34]1=[C:44]([O-:66])[C:35]([O:73][CH3:2])=[CH:16][C:25]([CH:6]=[CH:14][C:41](=[O:63])[O:82][C@@H:51]2[C@@H:43]([OH:65])[C@H:31]([OH:59])[CH2:21][O:76][C@H:54]2[O:83][C@@H:52]2[C@@H:48]([OH:70])[C@H:46]([OH:68])[C@@H:38]([CH2:22][O+:74]=[C:40]([CH:13]=[CH:5][C:24]3=[CH:4][CH:10]=[C:27]([OH:56])[CH:9]=[CH:3]3)[OH:62])[O:81][C@H:55]2[O:79][C:36]2=[CH:19][C:30]3=[C:32]([CH:17]=[C:29]([OH:58])[CH:18]=[C:33]3[O:78][C@H:53]3[C@H:49]([OH:71])[C@@H:47]([OH:69])[C@H:45]([OH:67])[C@@H:37]([CH2:23][O:75][C:42]([CH2:20][C:39](=[O:60])[OH:61])=[O:64])[O:80]3)[O:77][C:50]2=[C:26]2[CH:7]=[CH:11][C:28](=[O:57])[CH:12]=[CH:8]2)=[CH:15]1 |
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