Structure database (LMSD)

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LM IDLMST04030043
Common Name-
Systematic Name3α,7α,12α,22-Tetrahydroxy-5β-cholestan-26-oic acid
Synonyms-
Exact Mass
466.3294 (neutral)    Calculate m/z:
FormulaC27H46O6
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
LIPIDBANK IDBBA0363
PubChem CID5284217
InChIKeyMDFNVHMQCZHMCN-PQUODPOPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C27H46O6/c1-14(25(32)33)5-8-21(29)15(2)18-6-7-19-24-20(13-23(31)27(18,1
9)4)26(3)10-9-17(28)11-16(26)12-22(24)30/h14-24,28-31H,5-13H2,1-4H3,(H,32,33)/t1
4?,15-,16-,17+,18+,19-,20-,21?,22+,23-,24-,26-,27+/m0/s1
SMILESC1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(O)CCC(C)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 Atoms33Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
476.32Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP4.59Molar
Refractivity
127.26