| Properties | Image |
|---|
| MNX_ID | MNXM52999 |
 |
| reference | lipidmapsM:LMST05050013 |
| formula | C32H54O12S |
| global charge | 0 |
| mol weight | 662.839 |
| InChIKey | JJOMVGVJXRBILN-UZWUURQCSA-N |
| InChI | InChI=1S/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18+,19-,20-,21+,22-,23-,24?,25-,26+,27-,28-,29+,30+,31-,32+/m1/s1 |
| SMILES | CC(C)C(/C=C/[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](OS(=O)(=O)O)C[C@@H]3[C@H](O)C[C@]12O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C32H54O12S/c1-16(2)24(43-29-27(37)26(36)23(35)15-42-29)7-6-17(3)19-13-21(33)28-31(19,5)11-9-25-30(4)10-8-18(44-45(39,40)41)12-20(30)22(34)14-32(25,28)38/h6-7,16-29,33-38H,8-15H2,1-5H3,(H,39,40,41)/b7-6+/t17-,18+,19-,20-,21+,22-,23-,24?,25-,26+,27-,28-,29+,30+,31-,32+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:16]([CH3:2])[CH:24](/[CH:7]=[CH:6]/[C@@H:17]([CH3:3])[C@H:19]1[CH2:13][C@H:21]([OH:33])[C@@H:28]2[C@:31]1([CH3:5])[CH2:11][CH2:9][C@@H:25]1[C@@:30]3([CH3:4])[CH2:10][CH2:8][C@H:18]([O:44][S:45]([OH:39])(=[O:40])=[O:41])[CH2:12][C@@H:20]3[C@H:22]([OH:34])[CH2:14][C@:32]12[OH:38])[O:43][C@H:29]1[C@H:27]([OH:37])[C@@H:26]([OH:36])[C@H:23]([OH:35])[CH2:15][O:42]1 |
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