Structure Database (LMSD)

Common Name
n-heptanol
Systematic Name
Heptan-1-ol
Synonyms
  • 1-heptanol
LM ID
LMFA05000122
Formula
C7H16O
Exact Mass
Calculate m/z
116.120115
Sum Composition
FOH 7:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Comments
Pherobase

String Representations

InChiKey (Click to copy)
BBMCTIGTTCKYKF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
SMILES (Click to copy)
OCCCCCCC

Other Databases

HMDB ID
HMDB0031479
CHEBI ID
43003
PubChem CID
8129
PDB ID
HE4

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 138.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 2.23
Molar Refractivity 36.33

Admin

Created at
-
Updated at
25th Apr 2022