| Properties | Image |
|---|
| MNX_ID | MNXM31021 |
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| reference | glycosphingo:RJBWNINOBUDIFT_QFXKLNTISA_M |
| formula | C40H76NO12S |
| global charge | -1 |
| mol weight | 795.11 |
| InChIKey | RJBWNINOBUDIFT-QFXKLNTISA-M |
| InChI | InChI=1S/C40H77NO12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-51-40-37(46)38(53-54(48,49)50)36(45)35(30-42)52-40)41-39(47)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-46H,3-25,27,29-31H2,1-2H3,(H,41,47)(H,48,49,50)/p-1/b28-26+/t32-,33+,34?,35+,36-,37+,38-,40+/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C40H77NO12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-51-40-37(46)38(53-54(48,49)50)36(45)35(30-42)52-40)41-39(47)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,32-38,40,42-46H,3-25,27,29-31H2,1-2H3,(H,41,47)(H,48,49,50)/b28-26+/t32-,33+,34?,35+,36-,37+,38-,40+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:19][CH2:20][CH2:22][CH2:24]/[CH:26]=[CH:28]/[C@H:33]([C@H:32]([CH2:31][O:51][C@H:40]1[C@H:37]([OH:46])[C@@H:38]([O:53][S:54]([OH:48])(=[O:49])=[O:50])[C@@H:36]([OH:45])[C@@H:35]([CH2:30][OH:42])[O:52]1)[N:41]=[C:39]([CH:34]([CH2:29][CH2:27][CH2:25][CH2:23][CH2:21][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:44])[OH:47])[OH:43] |
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