Structure Database (LMSD)

Common Name
29-methylisofucosterol
Systematic Name
24Z-propylidene-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01050007
Formula
C30H50O
Exact Mass
Calculate m/z
426.386165
Sum Composition
ST 30:2;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
C24-propyl sterols and derivatives [ST0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Placopecten magellanicus (#6577)
Bivalvia (#6544)
A new C-30 sterol (Z)-24-propylidenecholest-5-en-3 -ol (29-methylisofucosterol).,
Steroids, 1971
Pubmed ID: 5149572

String Representations

InChiKey (Click to copy)
LVMOSMRIAUDGQC-CDXQRKPWSA-N
InChi (Click to copy)
InChI=1S/C30H50O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h8,11,20-21,24-28,31H,7,9-10,12-19H2,1-6H3/b22-8-/t21-,24+,25+,26-,27+,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC/C(=C/CC)/C(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@@H](O)C1

Other Databases

CHEBI ID
175445
PubChem CID
6443745

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 481.63
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.62
Molar Refractivity 133.32

Admin

Created at
-
Updated at
3rd Jan 2024