Structure Database (LMSD)

Common Name
SFE 17:0(16Me)/3:0(2Me)
Systematic Name
16-Methylheptadecyl isobutyrate
Synonyms
  • WE(17:0(16Me)/3:0(2Me))
LM ID
LMFA07010651
Formula
C22H44O2
Exact Mass
Calculate m/z
340.334131
Sum Composition
SFE 22:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Halictidae (#77572)
Insecta (#50557)
Macrocyclic lactones and isopentenyl esters in the Dufour's gland secretion of halictine bees (Hymenoptera: Halictidae).,
J Chem Ecol, 1981
Pubmed ID: 24420478

String Representations

InChiKey (Click to copy)
UDUFLHCKDCVNHC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H44O2/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-24-22(23)21(3)4/h20-21H,5-19H2,1-4H3
SMILES (Click to copy)
O=C(C(C)C)OCCCCCCCCCCCCCCCC(C)C

Other Databases

CHEBI ID
196297
PubChem CID
56936027

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 404.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 7.59
Molar Refractivity 105.76

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Created at
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Updated at
20th Jan 2025