LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Sitosteryl 3E-pentenoate

Systematic Name

stigmast-5-en-3β-yl (3E-pentenoate)

Synonyms

Sitosteryl-3beta-3E-pentenoate

LM ID

LMST01020123

Formula

C₃₄H₅₆O₂

Exact Mass

Calculate m/z

496.42803

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

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)

HBXDXNHQHRWGJR-XWHILYAQSA-N

InChi (Click to copy)

InChI=1S/C34H56O2/c1-8-10-11-32(35)36-27-18-20-33(6)26(22-27)14-15-28-30-17-16-29(34(30,7)21-19-31(28)33)24(5)12-13-25(9-2)23(3)4/h8,10,14,23-25,27-31H,9,11-13,15-22H2,1-7H3/b10-8+/t24-,25-,27+,28+,29-,30+,31+,33+,34-/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])CC=C2C[C@@H](OC(=O)C/C=C/C)C1

Other Databases

PubChem CID

171121125

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 4

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 556.98

Topological Polar Surface Area 26.30

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 2

logP 9.83

Molar Refractivity 152.03

Admin

Created at

13th May 2021

Updated at