Structure database (LMSD)

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LM IDLMST04060019
Common NameNorcholic acid
Systematic Name24-nor-3α,7α,12α-trihydroxy-5β-cholan-23-oic acid
Synonyms-
Exact Mass
394.2719 (neutral)    Calculate m/z:
FormulaC23H38O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC23 bile acids, alcohols, and derivatives [ST0406]
AbbrevST 23:1;O5
PubChem CID158738
InChIKeySHUYNJFEXPRUGR-RTCCEZQESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/t12-,13+,14-,15-,16+,17+,18-,19+,21+,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])[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings4Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
398.33Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.92Molar
Refractivity
106.96