| Properties | Image |
|---|
| MNX_ID | MNXM115843 |
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| reference | chebi:72337 |
| formula | C36H69NO14S2 |
| global charge | 0 |
| mol weight | 804.075 |
| InChIKey | JBJSVLZKWGLXMO-FRTCEDQTSA-N |
| InChI | InChI=1S/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@H]1O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C36H69NO14S2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)29(37-32(39)26-24-22-20-17-12-10-8-6-4-2)27-48-36-34(41)35(51-53(45,46)47)33(40)31(50-36)28-49-52(42,43)44/h23,25,29-31,33-36,38,40-41H,3-22,24,26-28H2,1-2H3,(H,37,39)(H,42,43,44)(H,45,46,47)/b25-23+/t29-,30+,31+,33-,34+,35-,36-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:14][CH2:15][CH2:16][CH2:18][CH2:19][CH2:21]/[CH:23]=[CH:25]/[C@H:30]([C@H:29]([CH2:27][O:48][C@@H:36]1[C@H:34]([OH:41])[C@@H:35]([O:51][S:53]([OH:45])(=[O:46])=[O:47])[C@@H:33]([OH:40])[C@@H:31]([CH2:28][O:49][S:52]([OH:42])(=[O:43])=[O:44])[O:50]1)[N:37]=[C:32]([CH2:26][CH2:24][CH2:22][CH2:20][CH2:17][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:39])[OH:38] |
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