| Properties | Image |
|---|
| MNX_ID | MNXM26654 |
 |
| reference | lipidmapsM:LMGL05030003 |
| formula | C55H108O16S |
| global charge | 0 |
| mol weight | 1057.52 |
| InChIKey | NYWXUCFVYKXRDV-KBXWXCNQSA-N |
| InChI | InChI=1S/C55H108O16S/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-65-35-45(66-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)36-67-54-52(50(60)48(58)46(33-56)68-54)70-55-53(71-72(62,63)64)51(61)49(59)47(34-57)69-55/h37-61H,11-36H2,1-10H3,(H,62,63,64)/t39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51+,52-,53+,54+,55-/m1/s1 |
| SMILES | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
MNX internals
| InChI (mnx) | InChI=1/C55H108O16S/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-65-35-45(66-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4)36-67-54-52(50(60)48(58)46(33-56)68-54)70-55-53(71-72(62,63)64)51(61)49(59)47(34-57)69-55/h37-61H,11-36H2,1-10H3,(H,62,63,64)/t39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50+,51+,52-,53+,54+,55-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:37]([CH3:2])[CH2:17][CH2:11][CH2:19][C@@H:39]([CH3:5])[CH2:21][CH2:13][CH2:23][C@@H:41]([CH3:7])[CH2:25][CH2:15][CH2:27][C@@H:43]([CH3:9])[CH2:29][CH2:31][O:65][CH2:35][C@@H:45]([CH2:36][O:67][C@@H:54]1[C@H:52]([O:70][C@@H:55]2[C@@H:53]([O:71][S:72]([OH:62])(=[O:63])=[O:64])[C@@H:51]([OH:61])[C@H:49]([OH:59])[C@@H:47]([CH2:34][OH:57])[O:69]2)[C@@H:50]([OH:60])[C@H:48]([OH:58])[C@@H:46]([CH2:33][OH:56])[O:68]1)[O:66][CH2:32][CH2:30][C@H:44]([CH3:10])[CH2:28][CH2:16][CH2:26][C@H:42]([CH3:8])[CH2:24][CH2:14][CH2:22][C@H:40]([CH3:6])[CH2:20][CH2:12][CH2:18][CH:38]([CH3:3])[CH3:4] |
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