Structure database (LMSD)

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LM IDLMST04060020
Common NameNordeoxycholic acid
Systematic Name24-nor-3α,12α-dihydroxy-5β-cholan-23-oic acid
Synonyms-
Exact Mass
378.2770 (neutral)    Calculate m/z:
FormulaC23H38O4
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC23 bile acids, alcohols, and derivatives [ST0406]
AbbrevST 23:1;O4
PubChem CID193905
CHEBI ID139132
InChIKeyPLRQOCVIINWCFA-AHFDLSHQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H38O4/c1-13(10-21(26)27)17-6-7-18-16-5-4-14-11-15(24)8-9-22(14,2)19(16)12-20(25)23(17,18)3/h13-20,24-25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,19+,20+,22+,23-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CC(=O)O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms27Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
389.54Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP4.66Molar
Refractivity
105.05