Structure Database (LMSD)

Common Name
delta1-nonen-3-ol
Systematic Name
1-nonen-3-ol
Synonyms
LM ID
LMFA05000504
Formula
C9H18O
Exact Mass
Calculate m/z
142.135765
Sum Composition
FOH 9:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Opuntia ficus-indica (#371859)
Magnoliopsida (#3398)
Cactus pear (Opuntia ficus indica) flavour constituents—chiral evaluation (MDGC–MS) and isotope ratio (HRGC–IRMS) analysis,
Flav Frag J`, 2001

String Representations

InChiKey (Click to copy)
DWUPJMHAPOQKGJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h4,9-10H,2-3,5-8H2,1H3
SMILES (Click to copy)
C=CC(O)CCCCCC

Other Databases

HMDB ID
HMDB0034152
CHEBI ID
179597
PubChem CID
89560

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 170.41
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.79
Molar Refractivity 45.47

Admin

Created at
-
Updated at
11th Dec 2024