| Properties | Image |
|---|
| MNX_ID | MNXM125591 |
 |
| reference | chebi:65889 |
| formula | C27H43NaO7S |
| global charge | 0 |
| mol weight | 534.691 |
| InChIKey | OZULCLLLPIEFBL-FUPZROSBSA-M |
| InChI | InChI=1S/C27H44O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/b7-5+;/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1 |
| SMILES | CC(C)C/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C[C@@H](O)[C@@]2(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]12CO3.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C27H44O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32);/q;+1/b7-5+;/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1 |
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| SMILES (mnx) | [CH3:1][CH:17]([CH3:2])[CH2:6]/[CH:5]=[CH:7]/[C@@H:18]([CH3:3])[C@H:20]1[CH2:8][CH2:9][C@@H:21]2[C@:24]1([CH3:4])[CH2:12][CH2:11][C@@H:22]1[C@@:25]34[CH2:13][CH2:10][C@H:19]([O:34][S:35]([OH:30])(=[O:31])=[O:32])[CH2:14][C@:27]3([OH:29])[C@H:23]([OH:28])[CH2:15][C@@:26]21[O:33][CH2:16]4.[Na+:36] |
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