Heptanoic acid

Identification

Generic Name
Heptanoic acid
DrugBank Accession Number
DB02938
Background

Not Available

Type
Small Molecule
Groups
Experimental, Investigational
Structure
Weight
Average: 130.1849
Monoisotopic: 130.099379692
Chemical Formula
C7H14O2
Synonyms
  • Enanthic acid
  • Enanthylic acid
  • Heptanoic acid
  • Heptoic acid
  • Heptylic acid
  • n-Heptanoic acid
  • n-Heptoic acid
  • n-Heptylic acid
  • Oenanthic acid
  • Oenanthylic acid
External IDs
  • FEMA NO. 3348
  • NSC-2192

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhospholipase A2Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Medium-chain fatty acids
Alternative Parents
Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Medium-chain fatty acid / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
medium-chain fatty acid, straight-chain saturated fatty acid (CHEBI:45571) / Straight chain fatty acids (C17714) / Straight chain fatty acids (LMFA01010007)
Affected organisms
Not Available

Chemical Identifiers

UNII
THE3YNP39D
CAS number
111-14-8
InChI Key
MNWFXJYAOYHMED-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
IUPAC Name
heptanoic acid
SMILES
CCCCCCC(O)=O

References

Synthesis Reference

Umberto Valcavi, Sergio Innocenti, Enrico Bosone, Paolo Farina, Vittorio Marotta, Gianbattista Zabban, "Process for preparing 7-(2-hexyl-5-hydroxy-cyclopentyl)-heptanoic acid." U.S. Patent US4894473, issued September, 1985.

US4894473
General References
Not Available
Human Metabolome Database
HMDB0000666
KEGG Compound
C17714
PubChem Compound
8094
PubChem Substance
46505604
ChemSpider
7803
RxNav
991260
ChEBI
45571
ChEMBL
CHEMBL320358
ZINC
ZINC000001577199
PDBe Ligand
SHV
Wikipedia
Heptanoic_acid
PDB Entries
1po8 / 4q95 / 4rw3 / 5xna / 6bba / 6pmd / 7xu8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2WithdrawnBasic ScienceGlucose Transporter Type 1 Deficiency Syndrome (Glut1 DS)1
Not AvailableNo Longer AvailableNot AvailableGlucose Transporter Type 1 Deficiency Syndrome (Glut1 DS)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.98 mg/mLALOGPS
logP2.41ALOGPS
logP2.26Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)5.15Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity35.67 m3·mol-1Chemaxon
Polarizability15.33 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9888
Blood Brain Barrier+0.9488
Caco-2 permeable+0.8326
P-glycoprotein substrateNon-substrate0.6321
P-glycoprotein inhibitor INon-inhibitor0.9598
P-glycoprotein inhibitor IINon-inhibitor0.9277
Renal organic cation transporterNon-inhibitor0.9266
CYP450 2C9 substrateNon-substrate0.7886
CYP450 2D6 substrateNon-substrate0.8956
CYP450 3A4 substrateNon-substrate0.6982
CYP450 1A2 substrateInhibitor0.8326
CYP450 2C9 inhibitorNon-inhibitor0.8808
CYP450 2D6 inhibitorNon-inhibitor0.9554
CYP450 2C19 inhibitorNon-inhibitor0.9578
CYP450 3A4 inhibitorNon-inhibitor0.9484
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9647
Ames testNon AMES toxic0.9865
CarcinogenicityNon-carcinogens0.6452
BiodegradationReady biodegradable0.8795
Rat acute toxicity1.3275 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9322
hERG inhibition (predictor II)Non-inhibitor0.8868
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-00nr-2900000000-ea3133b536a060a54d63
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-054o-9100000000-f83f087877bc00c1bf89
GC-MS Spectrum - EI-BGC-MSsplash10-03kc-9000000000-ebeb37b8d3c0ca55826d
GC-MS Spectrum - GC-MSGC-MSsplash10-00nr-2900000000-ea3133b536a060a54d63
Mass Spectrum (Electron Ionization)MSsplash10-03kc-9000000000-5a89b9e0efcfe419c505
MS/MS Spectrum - EI-B (HITACHI M-80B) , PositiveLC-MS/MSsplash10-03kc-9000000000-dd314f04ab9a0b9e69fa
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-004i-0900000000-38e4cc872df89a4f1b5d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-004i-0900000000-114ac7aafecf82ea7ee8
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-0059-6900000000-cac9929bce7bc7db12da
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-001i-9000000000-d6d7beafc7ee2bb2a192
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-0900000000-38e4cc872df89a4f1b5d
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-0900000000-114ac7aafecf82ea7ee8
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0059-6900000000-cac9929bce7bc7db12da
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-001i-9000000000-d6d7beafc7ee2bb2a192
LC-MS/MS Spectrum - LC-ESI-IT , negativeLC-MS/MSsplash10-004i-0900000000-7eff9c485d9469e2f1d3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abc-9000000000-20137dd9498ccba0b500
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-38956b15489195fb361b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01t9-0900000000-32f6ae515fd41dd56bcc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01tc-3900000000-a5b8ab3ee26c3ad1cc64
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-beb8f99a629fe0db4c80
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-0faa267fe228784fcafb
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-130.6188665
predicted
DarkChem Lite v0.1.0
[M-H]-130.4970665
predicted
DarkChem Lite v0.1.0
[M-H]-130.5859665
predicted
DarkChem Lite v0.1.0
[M-H]-130.5185665
predicted
DarkChem Lite v0.1.0
[M-H]-138.03407
predicted
DeepCCS 1.0 (2019)
[M+H]+140.89046
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.4179
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name
PLA2G1B
Uniprot ID
P04054
Uniprot Name
Phospholipase A2
Molecular Weight
16359.535 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52