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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:45571 - heptanoic acid
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ChEBI Ontology
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ChEBI Name
heptanoic acid
ChEBI ID
CHEBI:45571
Definition
A C
7
, straight-chain fatty acid that contributes to the odour of some rancid oils. Used in the preparation of esters for the fragrance industry, and as an additive in cigarettes.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:45568, CHEBI:24519
Supplier Information
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Wikipedia
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Read full article at Wikipedia
Formula
C7H14O2
Net Charge
0
Average Mass
130.18486
Monoisotopic Mass
130.09938
InChI
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKey
MNWFXJYAOYHMED-UHFFFAOYSA-N
SMILES
CCCCCCC(O)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
heptanoic acid (
CHEBI:45571
)
has role
plant metabolite (
CHEBI:76924
)
heptanoic acid (
CHEBI:45571
)
is a
medium-chain fatty acid (
CHEBI:59554
)
heptanoic acid (
CHEBI:45571
)
is a
straight-chain saturated fatty acid (
CHEBI:39418
)
heptanoic acid (
CHEBI:45571
)
is conjugate acid of
heptanoate (
CHEBI:32362
)
Incoming
(2
R
)-aminoheptanoic acid (
CHEBI:73738
)
has functional parent
heptanoic acid (
CHEBI:45571
)
(3
R
,5
R
)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyheptanoic acid (
CHEBI:42405
)
has functional parent
heptanoic acid (
CHEBI:45571
)
(3
S
)-3,7-diaminoheptanoic acid (
CHEBI:41030
)
has functional parent
heptanoic acid (
CHEBI:45571
)
1,2-diheptanoyl-
sn
-glycero-3-phosphocholine (
CHEBI:138195
)
has functional parent
heptanoic acid (
CHEBI:45571
)
1-heptanoyl-2-hexadecanoyl-
sn
-glycero-3-phosphocholine (
CHEBI:138200
)
has functional parent
heptanoic acid (
CHEBI:45571
)
1-heptanoyl-2-hexanoyl-
sn
-glycero-3-phosphocholine (
CHEBI:138198
)
has functional parent
heptanoic acid (
CHEBI:45571
)
1-heptanoyl-2-hexanoyl-
sn
-glycero-3-phosphoethanolamine (
CHEBI:138923
)
has functional parent
heptanoic acid (
CHEBI:45571
)
1-hexadecanoyl-2-heptanoyl-
sn
-glycero-3-phosphocholine (
CHEBI:138199
)
has functional parent
heptanoic acid (
CHEBI:45571
)
1-hexanoyl-2-heptanoyl-
sn
-glycero-3-phosphocholine (
CHEBI:138197
)
has functional parent
heptanoic acid (
CHEBI:45571
)
2-amino-4,5-dihydroxy-6-oxo-7-(phosphonooxy)heptanoic acid (
CHEBI:52669
)
has functional parent
heptanoic acid (
CHEBI:45571
)
2-heptanoyl-
sn
-glycero-3-phosphocholine (
CHEBI:138266
)
has functional parent
heptanoic acid (
CHEBI:45571
)
2-hydroxyheptanoic acid (
CHEBI:73752
)
has functional parent
heptanoic acid (
CHEBI:45571
)
3-hydroxyheptanoic acid (
CHEBI:132838
)
has functional parent
heptanoic acid (
CHEBI:45571
)
3-isopropenyl-6-oxoheptanoic acid (
CHEBI:64264
)
has functional parent
heptanoic acid (
CHEBI:45571
)
6-hydroxyheptanoic acid (
CHEBI:78774
)
has functional parent
heptanoic acid (
CHEBI:45571
)
7-hydroxyheptanoic acid (
CHEBI:79112
)
has functional parent
heptanoic acid (
CHEBI:45571
)
all
-
trans
-retinyl heptanoate (
CHEBI:138724
)
has functional parent
heptanoic acid (
CHEBI:45571
)
N
-heptanoylglycine (
CHEBI:74433
)
has functional parent
heptanoic acid (
CHEBI:45571
)
O
-heptanoylcarnitine (
CHEBI:74303
)
has functional parent
heptanoic acid (
CHEBI:45571
)
atorvastatin (
CHEBI:39548
)
has functional parent
heptanoic acid (
CHEBI:45571
)
ethyl heptanoate (
CHEBI:86618
)
has functional parent
heptanoic acid (
CHEBI:45571
)
glucoheptonic acid (
CHEBI:67270
)
has functional parent
heptanoic acid (
CHEBI:45571
)
heptanoate ester (
CHEBI:50898
)
has functional parent
heptanoic acid (
CHEBI:45571
)
heptanoyl-CoA (
CHEBI:37283
)
has functional parent
heptanoic acid (
CHEBI:45571
)
perfluoroheptanoic acid (
CHEBI:35547
)
has functional parent
heptanoic acid (
CHEBI:45571
)
heptanoate (
CHEBI:32362
)
is conjugate base of
heptanoic acid (
CHEBI:45571
)
heptanoyl group (
CHEBI:32363
)
is substituent group from
heptanoic acid (
CHEBI:45571
)
IUPAC Name
heptanoic acid
Synonyms
Sources
CH
3
‒[CH
2
]
5
‒COOH
IUPAC
enanthic acid
NIST Chemistry WebBook
enanthylic acid
ChemIDplus
HEPTANOIC ACID
PDBeChem
Heptansäure
ChEBI
heptoic acid
NIST Chemistry WebBook
heptylic acid
NIST Chemistry WebBook
n
-heptanoic acid
NIST Chemistry WebBook
n
-heptoic acid
ChemIDplus
n
-heptylic acid
ChemIDplus
oenanthic acid
ChemIDplus
oenanthylic acid
ChemIDplus
Önanthsäure
ChemIDplus
Manual Xrefs
Databases
C17714
KEGG COMPOUND
CPD-7619
MetaCyc
DB02938
DrugBank
Heptanoic_acid
Wikipedia
HMDB0000666
HMDB
LMFA01010007
LIPID MAPS
SHV
PDBeChem
View more database links
Registry Numbers
Types
Sources
111-14-8
CAS Registry Number
NIST Chemistry WebBook
111-14-8
CAS Registry Number
ChemIDplus
142428
Gmelin Registry Number
Gmelin
1744723
Beilstein Registry Number
Beilstein
1744723
Reaxys Registry Number
Reaxys
Citation
Type
Source
23999410
PubMed citation
Europe PMC
Last Modified
15 January 2018