Structure database (LMSD)

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LM IDLMST04020034
Common NameDihomohyocholic acid
Systematic Name24-dihomo-3α,6α,7α-trihydroxy-5β-cholan-26-oic acid
Synonyms-
Exact Mass
436.3189 (neutral)    Calculate m/z:
FormulaC26H44O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC26 bile acids, alcohols, and derivatives [ST0402]
AbbrevST 26:1;O5
PubChem CID118701755
InChIKeyAYIHMMDCOCFTKB-QZEPYOAJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C26H44O5/c1-15(6-4-5-7-21(28)29)17-8-9-18-22-19(11-13-25(17,18)2)26(3)12-10-16(27)14-20(26)23(30)24(22)31/h15-20,22-24,27,30-31H,4-14H2,1-3H3,(H,28,29)/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=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 Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
450.23Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.09Molar
Refractivity
120.81