| Properties | Image |
|---|
| MNX_ID | MNXM151723 |
 |
| reference | lipidmapsM:LMSL03001276 |
| formula | C62H118O17S |
| global charge | 0 |
| mol weight | 1167.676 |
| InChIKey | QHNUEHRNWDIIDQ-GQMXRHQGSA-N |
| InChI | InChI=1S/C62H118O17S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(65)48(7)40-46(5)38-44(3)37-45(4)39-47(6)41-49(8)60(70)77-57-55(68)52(43-64)75-62(78-61-58(79-80(71,72)73)56(69)54(67)51(42-63)74-61)59(57)76-53(66)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h44-52,54-59,61-65,67-69H,9-43H2,1-8H3,(H,71,72,73)/t44-,45+,46-,47+,48-,49+,50?,51-,52-,54-,55-,56+,57+,58-,59-,61-,62-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C62H118O17S/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-50(65)48(7)40-46(5)38-44(3)37-45(4)39-47(6)41-49(8)60(70)77-57-55(68)52(43-64)75-62(78-61-58(79-80(71,72)73)56(69)54(67)51(42-63)74-61)59(57)76-53(66)36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h44-52,54-59,61-65,67-69H,9-43H2,1-8H3,(H,71,72,73)/t44-,45+,46-,47+,48-,49+,50?,51-,52-,54-,55-,56+,57+,58-,59-,61-,62-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][CH:50]([C@H:48]([CH3:7])[CH2:40][C@H:46]([CH3:5])[CH2:38][C@H:44]([CH3:3])[CH2:37][C@H:45]([CH3:4])[CH2:39][C@H:47]([CH3:6])[CH2:41][C@H:49]([CH3:8])[C:60](=[O:70])[O:77][C@H:57]1[C@H:55]([OH:68])[C@@H:52]([CH2:43][OH:64])[O:75][C@H:62]([O:78][C@@H:61]2[C@H:58]([O:79][S:80]([OH:71])(=[O:72])=[O:73])[C@@H:56]([OH:69])[C@H:54]([OH:67])[C@@H:51]([CH2:42][OH:63])[O:74]2)[C@@H:59]1[O:76][C:53]([CH2:36][CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH3:2])=[O:66])[OH:65] |
|