Structure Database (LMSD)

Common Name
3-keto-4alpha-methyl-zymosterol
Systematic Name
4α-methyl-5α-cholesta-8,24-dien-3-one
Synonyms
LM ID
LMST01010237
Formula
C28H44O
Exact Mass
Calculate m/z
396.339215
Sum Composition
ST 28:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
DBPZYKHQDWKORQ-SINUOACOSA-N
InChi (Click to copy)
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1
SMILES (Click to copy)
C12CC[C@@]3([H])[C@H](C)C(=O)CC[C@]3(C)C=1CC[C@]1(C)[C@@]([H])([C@@](C)([H])CC/C=C(\C)/C)CC[C@@]21[H]

Other Databases

HMDB ID
HMDB0000981
CHEBI ID
136486
PubChem CID
22298939

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 444.39
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 7.91
Molar Refractivity 122.65

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Created at
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Updated at
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