Structure database (LMSD)

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LM IDLMST04070034
Common NameHomohyocholic acid
Systematic Name24-homo-3α,6α,7α-trihydroxy-5β-cholan-25-oic acid
Synonyms-
Exact Mass
422.3032 (neutral)    Calculate m/z:
FormulaC25H42O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC25 bile acids, alcohols, and derivatives [ST0407]
PubChem CID118701754
InChIKeySAOSLDPIZWJUQH-QFFHYBKKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C25H42O5/c1-14(5-4-6-20(27)28)16-7-8-17-21-18(10-12-24(16,17)2)25(3)11-9-15(26)13-19(25)22(29)23(21)30/h14-19,21-23,26,29-30H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19+,21+,22-,23+,24-,25-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(=O)O)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@H](O)[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
432.93Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.70Molar
Refractivity
116.19