LIPID MAPS

Structure Database (LMSD)

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Common Name

4alpha,14alpha,23S-trimethyl-sitosterol

Systematic Name

4α,14α,23S-trimethyl-stigmast-5-en-3β-ol

Synonyms

LM ID

LMST01040276

Formula

C₃₂H₅₆O

Exact Mass

Calculate m/z

456.433115

Sum Composition

ST 32:1;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

ZYVAMJVJKUACRH-LPJIZJEVSA-N

InChi (Click to copy)

InChI=1S/C32H56O/c1-10-24(20(2)3)21(4)19-22(5)25-13-17-32(9)28-12-11-26-23(6)29(33)15-16-30(26,7)27(28)14-18-31(25,32)8/h11,20-25,27-29,33H,10,12-19H2,1-9H3/t21-,22+,23-,24-,25+,27-,28+,29-,30-,31+,32-/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C[C@H](C)[C@@H](CC)C(C)C)CC[C@@]4(C)[C@]3([H])CC=C2[C@H](C)[C@@H](O)C1

Other Databases

PubChem CID

171119071

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings 0

Rotatable Bonds 6

Van der Waals Molecular Volume 518.87

Topological Polar Surface Area 20.23

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 1

logP 9.19

Molar Refractivity 142.44

Admin

Created at

13th May 2021

Updated at