Structure Database (LMSD)

Common Name
7beta-ethyl-sitosterol
Systematic Name
7β-ethyl-stigmast-5-en-3β-ol
Synonyms
LM ID
LMST01040278
Formula
C31H54O
Exact Mass
Calculate m/z
442.417465
Sum Composition
ST 31:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rhizophora mucronata (#61149)
Magnoliopsida (#3398)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
WQEZXGIQBAKQSL-CPPZHUNYSA-N
InChi (Click to copy)
InChI=1S/C31H54O/c1-8-22(20(3)4)11-10-21(5)26-12-13-27-29-23(9-2)18-24-19-25(32)14-16-30(24,6)28(29)15-17-31(26,27)7/h18,20-23,25-29,32H,8-17,19H2,1-7H3/t21-,22-,23+,25+,26-,27+,28+,29+,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@@H](CC)C(C)C)CC[C@@]4([H])[C@]3([H])[C@@H](CC)C=C2C[C@@H](O)C1

Other Databases

PubChem CID
171119133

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 501.57
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.95
Molar Refractivity 137.89

Admin

Created at
13th May 2021
Updated at
13th May 2021