Structure database (LMSD)

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LM IDLMST05020030
Common NameTaurochenodeoxycholic acid 7-sulfate
Systematic NameN-(3α,7α-dihydroxy-5β-cholan-24-oyl)-taurine 7-sulfate
SynonymsTaurochenodeoxycholate-7-sulfate
Exact Mass
579.2536 (neutral)    Calculate m/z:
FormulaC26H45NO9S2
CategorySterol Lipids [ST]
Main ClassSteroid conjugates [ST05]
Sub ClassSulfates [ST0502]
PubChem CID20842013
HMDB IDHMDB0002498
InChIKeyWTKQKSAFONWCMW-BJLOMENOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-2
6(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,
1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-
/m1/s1
SMILES[C@]12([C@H](OS(=O)(O)=O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@
]([H])([C@@](C)([H])CCC(=O)NCCS(=O)(O)=O)CC[C@@]21[H])[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms38Rings4Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
533.41Topological Polar
Surface Area
167.30Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
9
 logP6.87Molar
Refractivity
142.67