Structure Database (LMSD)

Common Name
C15-AHK
Systematic Name
3S-hydroxypentadecan-4-one
Synonyms
LM ID
LMFA05000727
Formula
C15H30O2
Exact Mass
Calculate m/z
242.224581
Sum Composition
FOH 15:1;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cupriavidus taiwanensis (#164546)
Betaproteobacteria (#28216)
A Unique Combination of Two Different Quorum Sensing Systems in the β-Rhizobium Cupriavidus taiwanensis.,
J Nat Prod, 2020
Pubmed ID: 32484353

String Representations

InChiKey (Click to copy)
BQRGHMCHOJLOLX-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(17)14(16)4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCC(=O)[C@@H](O)CC

Other Databases

PubChem CID
44123560

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 283.00
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.53
Molar Refractivity 73.66

Admin

Created at
3rd Jun 2020
Updated at
3rd Jun 2020