Structure Database (LMSD)

O H H H
Common Name
3-dehydro-4-methylzymosterol
Systematic Name
4-methyl-5α-cholesta-8,24-dien-3-one
Synonyms
  • (5alpha)-4-methylcholesta-8,24-dien-3-one
  • 3-Keto-4-methylzymosterol
LM ID
LMST01010167
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
DBPZYKHQDWKORQ-MWEYQPRESA-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)
C1CC(=O)C(C)[C@]2([H])CCC3=C([C@]21C)CC[C@]1(C)[C@@]([H])([C@H](C)CC/C=C(/C)\C)CC[C@]13[H]

References

Other Databases

KEGG ID
C15816
CHEBI ID
50593
PubChem CID
24906328
SwissLipids ID
SLM:000000316

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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