| Properties | Image |
|---|
| MNX_ID | MNXM115198 |
 |
| reference | lipidmapsM:LMST03020304 |
| formula | C27H44O5S |
| global charge | 0 |
| mol weight | 480.711 |
| InChIKey | BFYSIYCQJUMTBY-NEJHMDFESA-N |
| InChI | InChI=1S/C27H44O5S/c1-17(7-5-11-26(2,3)30)22-9-10-23-18(8-6-12-27(22,23)4)13-25-20-14-19(28)15-24(29)21(20)16-33(25,31)32/h13,17,19,22-25,28-30H,5-12,14-16H2,1-4H3/b18-13+/t17-,19-,22-,23+,24+,25+,27-/m1/s1 |
| SMILES | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CS3(=O)=O)[C@@H](O)C[C@H](O)C4)CCC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C27H44O5S/c1-17(7-5-11-26(2,3)30)22-9-10-23-18(8-6-12-27(22,23)4)13-25-20-14-19(28)15-24(29)21(20)16-33(25,31)32/h13,17,19,22-25,28-30H,5-12,14-16H2,1-4H3/b18-13+/t17-,19-,22-,23+,24+,25+,27-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:17]([CH2:7][CH2:5][CH2:11][C:26]([CH3:2])([CH3:3])[OH:30])[C@H:22]1[CH2:9][CH2:10][C@H:23]2/[C:18](=[CH:13]/[C@H:25]3[C:20]4=[C:21]([CH2:16][S:33]3(=[O:31])=[O:32])[C@@H:24]([OH:29])[CH2:15][C@H:19]([OH:28])[CH2:14]4)[CH2:8][CH2:6][CH2:12][C@:27]12[CH3:4] |
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