LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

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

DOI: 10.1194/jlr.M009449

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