Structure database (LMSD)

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LM IDLMST04050016
Common NameDinoravicholic acid
Systematic Name24-dinor-3α,7α,16α-trihydroxy-5β-cholan-22-oic acid
Synonyms-
Exact Mass
380.2563 (neutral)    Calculate m/z:
FormulaC22H36O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC22 bile acids, alcohols, and derivatives [ST0405]
AbbrevST 22:1;O5
PubChem CID118701773
InChIKeyUWRHWTPWCRRHDI-ZKTFRNAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C22H36O5/c1-11(20(26)27)19-17(25)10-15-18-14(5-7-22(15,19)3)21(2)6-4-13(23)8-12(21)9-16(18)24/h11-19,23-25H,4-10H2,1-3H3,(H,26,27)/t11-,12-,13+,14-,15-,16+,17+,18+,19-,21-,22-/m0/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C(=O)O)[C@H](O)C[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
381.03Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.53Molar
Refractivity
102.34