| Properties | Image |
|---|
| MNX_ID | MNXM155641 |
 |
| reference | keggD:D01991 |
| formula | C20H37NaO10S |
| global charge | 0 |
| mol weight | 492.563 |
| InChIKey | OWUMMAIYWPECON-HITVYADUSA-M |
| InChI | InChI=1S/C20H28O5S.Na.5H2O/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;;;;;;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);;5*1H2/q;+1;;;;;/p-1/t17-,19-,20-;;;;;;/m1....../s1 |
| SMILES | CC(C)C1=C(S(=O)(=O)[O-])C=C2C(=C1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.O.O.O.O.O.[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C20H28O5S.Na.5H2O/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;;;;;;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);;5*1H2/q;+1;;;;;/t17-,19-,20-;;;;;;/m1....../s1 |
 |
| SMILES (mnx) | [CH3:1][CH:12]([CH3:2])[C:14]1=[C:16]([S:26]([OH:23])(=[O:24])=[O:25])[CH:11]=[C:15]2[C:13](=[CH:10]1)[CH2:6][CH2:7][C@@H:17]1[C@:19]2([CH3:3])[CH2:8][CH2:5][CH2:9][C@@:20]1([CH3:4])[C:18](=[O:21])[OH:22].[Na+:27].[OH2:28].[OH2:29].[OH2:30].[OH2:31].[OH2:32] |
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