Structure Database (LMSD)

Common Name
Micaceol
Systematic Name
4-methylidene-cholest-5-en-3β-ol
Synonyms
  • 4-methylidene-cholesterol
LM ID
LMST01010400
Formula
C28H46O
Exact Mass
Calculate m/z
398.354865
Sum Composition
ST 28:2;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Coprinellus micaceus (#71717)
Agaricomycetes (#155619)
New bioactive natural products from Coprinus micaceus.,
Nat Prod Res, 2006
Pubmed ID: 17393652

String Representations

InChiKey (Click to copy)
DQZXJJBRXCUVKA-XJLJMEKPSA-N
InChi (Click to copy)
InChI=1S/C28H46O/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/h11,18-19,21-22,24-26,29H,4,7-10,12-17H2,1-3,5-6H3/t19-,21+,22-,24+,25+,26+,27-,28+/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C(=C)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
139588165

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 447.03
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.84
Molar Refractivity 124.09

Admin

Created at
12th May 2020
Updated at
15th May 2020