LIPID MAPS

Structure Database (LMSD)

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Common Name

Pentyl hexadec-12-enoate

Systematic Name

Pentyl hexadec-12Z-enoate

Synonyms

WE(5:0/16:1(12Z))

LM ID

LMFA07011113

Formula

C₂₁H₄₀O₂

Exact Mass

Calculate m/z

324.30283

Sum Composition

WE 21:1

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Nigella sativa (#555479)

Magnoliopsida (#3398)

Novel lipid constituents identified in seeds of Nigella sativa (Linn),
J. Braz. Chem. Soc., 2008

DOI: 10.1590/S0103-50532008000300012

String Representations

InChiKey (Click to copy)

IGGCZPGKDZKTPZ-FPLPWBNLSA-N

InChi (Click to copy)

InChI=1S/C21H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(22)23-20-18-6-4-2/h7-8H,3-6,9-20H2,1-2H3/b8-7-

SMILES (Click to copy)

O=C(CCCCCCCCCC/C=C\CCC)OCCCCC

Other Databases

PubChem CID

154573540

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 0

Aromatic Rings 0

Rotatable Bonds 18

Van der Waals Molecular Volume 384.16

Topological Polar Surface Area 26.30

Hydrogen Bond Donors 0

Hydrogen Bond Acceptors 2

logP 7.26

Molar Refractivity 101.19

Admin

Created at

23rd Oct 2019

Updated at