Structure database (LMSD)

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LM IDLMST04010075
Common Name-
Systematic Name3α,6β,7β-Trihydroxy-5α-cholan-24-oic Acid
Synonyms-
Exact Mass
408.2876 (neutral)    Calculate m/z:
FormulaC24H40O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC24 bile acids, alcohols, and derivatives [ST0401]
AbbrevST 24:1;O5
LIPIDBANK IDBBA0075
PubChem CID5283861
InChIKeyDKPMWHFRUGMUKF-HPGNVJJPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18-,20+,21+,22-,23-,24-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(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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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms29Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
415.63Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP4.31Molar
Refractivity
111.57