Structure database (LMSD)

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LM IDLMST04040005
Common Name-
Systematic Name3α,7α,12α-Trihydroxy-24-methyl-5β-cholest-23-en-26-oic acid
Synonyms-
Exact Mass
462.3345 (neutral)    Calculate m/z:
FormulaC28H46O5
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC28 bile acids, alcohols, and derivatives [ST0404]
AbbrevST 28:2;O5
LIPIDBANK IDBBA0521
PubChem CID5284297
InChIKeyOHNCMRIDBJLJKB-YWVMPULNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C28H46O5/c1-15(17(3)26(32)33)6-7-16(2)20-8-9-21-25-22(14-24(31)28(20,21)5)27(4)11-10-19(29)12-18(27)13-23(25)30/h6,16-25,29-31H,7-14H2,1-5H3,(H,32,33)/b15-6+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C/C=C(\C)/C(C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
482.19Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.50Molar
Refractivity
129.88