Structure database (LMSD)

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LM IDLMST04010102
Common NamePhocaecholic acid
Systematic Name(23R)-3α,7α,23-Trihydroxy-5β-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]
LIPIDBANK IDBBA0102
PubChem CID128357
InChIKeySLDVWYDDPPFGHK-WEZRZJDESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-
6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,1
6-,17+,18+,19-,20-,21+,23+,24-/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@@H](O)C(O)=O)CC[C@@]4(
[H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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