Structure database (LMSD)

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LM IDLMST04010352
Common Name-
Systematic Name6β,7α-Dihydroxy-5β-cholan-24-oic Acid
Synonyms-
Exact Mass
392.2927 (neutral)    Calculate m/z:
FormulaC24H40O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:1;O4
LIPIDBANK IDBBA0636
PubChem CID5284099
InChIKeyHVAWCRJIBNFWOY-KQPNOHMBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O4/c1-14(7-10-19(25)26)15-8-9-16-20-17(11-13-24(15,16)3)23(2)12-5-4-6-18(23)21(27)22(20)28/h14-18,20-22,27-28H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]2([H])CCC1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
406.84Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP5.05Molar
Refractivity
109.67