Structure database (LMSD)

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LM IDLMST04030053
Common Name-
Systematic Name3β-Hydroxy-5β-cholestan-26-oic acid
Synonyms-
Exact Mass
418.3447 (neutral)    Calculate m/z:
FormulaC27H46O3
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:1;O3
LIPIDBANK IDBBA0373
PubChem CID5284226
CHEBI ID187929
InChIKeyGMTQWYNNGJJVNK-GBAPSEQASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H46O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h17-24,28H,5-16H2,1-4H3,(H,29,30)/t17-,18?,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
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SMILES
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)C(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
449.95Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.82Molar
Refractivity
121.55