Structure database (LMSD)

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LM IDLMST01040148
Common Name-
Systematic Name4α-Methyl-24-ethyl-cholest-8(14)-en-3β-ol
Synonyms-
Exact Mass
428.4018 (neutral)    Calculate m/z:
FormulaC30H52O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassStigmasterols and C24-ethyl derivatives [ST0104]
AbbrevST 30:1;O
PubChem CID42608414
InChIKeyUTQZZSAFUHSAHM-WKGLHVNPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H52O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-22,24-25,27-28,31H,8-18H2,1-7H3/t20?,21-,22?,24+,25?,27?,28-,29+,30-/m0/s1
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SMILES
C1C[C@@]2(C3CC[C@]4(C(=C3CCC2[C@H](C)[C@H]1O)CC[C@@H]4C(C)CCC(CC)C(C)C)C)C
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StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesNetherlands Institute for Sea Research (NIOZ) MBT database
Calculated physicochemical properties (?):
 Heavy Atoms31Rings4Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
484.27Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.70Molar
Refractivity
133.35