Structure database (LMSD)

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LM IDLMST04030173
Common Name5β-scymnol
Systematic Name(24R)-5β-cholestane-3α,7α,12α,24,26,27-hexol
SynonymsScymnol
Exact Mass
468.3451 (neutral)    Calculate m/z:
FormulaC27H48O6
CategorySterol Lipids [ST]
Main ClassBile acids and derivatives [ST04]
Sub ClassC27 bile acids, alcohols, and derivatives [ST0403]
AbbrevST 27:0;O6
PubChem CID165531
KEGG IDC16260
CHEBI ID50106
InChIKeyDIPHJTHZUWDJIK-JPLAUYQNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
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SMILES
C1[C@@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]2([H])C[C@H](O)[C@@]2(C)[C@@]3([H])CC[C@]2([H])[C@H](C)CC[C@@H](O)C(CO)CO)C[C@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings4Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
478.96Topological Polar
Surface Area
121.38Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
6
 logP4.04Molar
Refractivity
129.10