Structure database (LMSD)

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LM IDLMST01010176
Common Name14-demethyllanosterol
Systematic Name4,4-dimethyl-5α-cholesta-8,24-dien-3β-ol
Synonyms(3β,5α)-4,4-dimethylcholesta-8,24-dien-3-ol; 14-Demethyllanosterol; 4,4-
Dimethyl-5α-cholesta-8,24-dien-3β-ol; 4,4-dimethyl-5α-cholesta-8,24-dien-3β-
ol; 4,4-dimethylzymosterol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 29:2;O
PubChem CID165609
KEGG IDC05108
CHEBI ID18364
SWISSLIPIDS IDSLM:000000314
InChIKeyCHGIKSSZNBCNDW-QGBOJXOESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1
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SMILES
C1C[C@H](O)C(C)(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CC/C=C(/C)\C)C)CC[C@]13[H]
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.38Molar
Refractivity
128.77