| Properties | Image |
|---|
| MNX_ID | MNXM155665 |
 |
| reference | keggD:D03366 |
| formula | C45H53Na3O10S3 |
| global charge | 0 |
| mol weight | 919.08 |
| InChIKey | NLAZKIKOGLLKFO-UHFFFAOYSA-K |
| InChI | InChI=1S/3C15H18O3S.3Na.H2O/c3*1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;;;;/h3*5-10H,4H2,1-3H3,(H,16,17,18);;;;1H2/q;;;3*+1;/p-3 |
| SMILES | CCC1=C2C=CC=C(C(C)C)C=C2C(S(=O)(=O)[O-])=C1.CCC1=C2C=CC=C(C(C)C)C=C2C(S(=O)(=O)[O-])=C1.CCC1=C2C=CC=C(C(C)C)C=C2C(S(=O)(=O)[O-])=C1.O.[Na+].[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/3C15H18O3S.3Na.H2O/c3*1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;;;;/h3*5-10H,4H2,1-3H3,(H,16,17,18);;;;1H2/q;;;3*+1; |
 |
| SMILES (mnx) | [CH3:1][CH2:4][C:11]1=[CH:9][C:15]([S:19]([OH:16])(=[O:17])=[O:18])=[C:14]2[CH:8]=[C:12]([CH:10]([CH3:2])[CH3:3])[CH:6]=[CH:5][CH:7]=[C:13]12.[CH3:20][CH2:23][C:30]1=[CH:28][C:34]([S:38]([OH:35])(=[O:36])=[O:37])=[C:33]2[CH:27]=[C:31]([CH:29]([CH3:21])[CH3:22])[CH:25]=[CH:24][CH:26]=[C:32]12.[CH3:39][CH2:42][C:49]1=[CH:47][C:53]([S:57]([OH:54])(=[O:55])=[O:56])=[C:52]2[CH:46]=[C:50]([CH:48]([CH3:40])[CH3:41])[CH:44]=[CH:43][CH:45]=[C:51]12.[Na+:58].[Na+:59].[Na+:60].[OH2:61] |
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