Structure database (LMSD)

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LM IDLMST01031036
Common Name25(26)-dehydroaplysterol
Systematic Name24R,26-dimethylcholesta-5,25E-dien-3β-ol
Synonyms26-methylcampesta-5,25E-dien-3β-ol
Exact Mass
412.3705 (neutral)    Calculate m/z:
FormulaC29H48O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassErgosterols and C24-methyl derivatives [ST0103]
AbbrevST 29:2;O
PubChem CID13916645
InChIKeyMMFZLVUIFVOBLE-NXCJKEPKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C29H48O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,20-21,23-27,30H,8-9,11-18H2,1-6H3/b19-7+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
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SMILES
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC[C@@H](C)/C(=C/C)/C)CC[C@@]21[H])[H]
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StatusActive
ReferencesH. Danielsson and J. Sjovall.
Sterols and bile acids.
Elsevier Science Publishers, Amsterdam 1985 pp. 447.
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
464.33Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.23Molar
Refractivity
128.70