Back to Compounds

Showing Compound Gondoic acid (FDB012569)

Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2020-09-17 15:41:30 UTC
Primary IDFDB012569
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGondoic acid
DescriptionEicosenoic acid C20:1, a monounsaturated fatty acid that exists in three different forms: 9-eicosenoic acid (gadoleic acid), an omega-11 fatty acid common in fish oils, 11-eicosenoic acid (gondoic acid), an omega-9 fatty acid characteristic of jojoba oil, and 13-eicosenoic acid (paullinic acid), an omega-7 fatty acid. Also, eicosenoic acid C20:1 is one of the fatty acids that have been identified in hemp (cannabis) seed oil (PMID: 28448475).
CAS Number26764-41-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility5.0e-05 g/LALOGPS
logP8.4ALOGPS
logP7.67ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity96.6 m³·mol⁻¹ChemAxon
Polarizability41.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H38O2
IUPAC name(11Z)-icos-11-enoic acid
InChI IdentifierInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
InChI KeyBITHHVVYSMSWAG-KTKRTIGZSA-N
Isomeric SMILESCCCCCCCC\C=C/CCCCCCCCCC(O)=O
Average Molecular Weight310.5145
Monoisotopic Molecular Weight310.28718046
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Unsaturated fatty acid
  • Straight chain fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSGondoic acid, non-derivatized, GC-MS Spectrumsplash10-00mk-3900000000-c719ddc966597d00d2c5Spectrum
GC-MSGondoic acid, non-derivatized, GC-MS Spectrumsplash10-00mk-3900000000-c719ddc966597d00d2c5Spectrum
Predicted GC-MSGondoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9450000000-350fb3d4ba5a967ba8b5Spectrum
Predicted GC-MSGondoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0g70-9551000000-c82b71c168fb5563f7d4Spectrum
Predicted GC-MSGondoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGondoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGondoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSGondoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - n/a 21V, negativesplash10-0006-0090000000-1756232c26bf8fc138c52020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 21V, positivesplash10-0006-0290000000-fa5d9f6e60781ae83e2e2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-0006-5490000000-0cbb37e5b7ecad5adaaa2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 12V, positivesplash10-000y-9650000000-ba5e2b939e8a556b6d1f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 14V, positivesplash10-00l2-9410000000-9496a07390108fe35cab2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, positivesplash10-05nb-9300000000-b3b200aebba967262b9b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, positivesplash10-067j-9200000000-91f2ccafad22a2bb80692020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 21V, positivesplash10-067j-9100000000-dbb0d513ad4f77e24d3c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 26V, positivesplash10-067i-9000000000-1b21d5d4d80742618d4c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 32V, positivesplash10-067i-9000000000-d00f7dd8a36d506bf1b52020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 39V, positivesplash10-0aor-9000000000-de7f5670d39d685918e02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 47V, positivesplash10-0ar0-9000000000-509d8fad571b855680992020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 21V, positivesplash10-004i-2890000000-dcdc3d85495da91cc6db2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 21V, positivesplash10-070e-1920000000-1c2aeaf08cc4ea4f05402020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0029000000-c49b53bb3e3caf9cb0422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1079000000-9504027ae4d5b071c4a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9240000000-7e3a558d23fc622e0aa22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-0d96115f81e42756fc2f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1059000000-4c31464e6f8ead1139f32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9020000000-90362612fe130589b56d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0197000000-fa25affc2bb6f0cd695b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0i03-4691000000-b79f41c0508982a461112016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-9850000000-3d2cfec12ab1aec5686b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-5397000000-d942974f980afe9a14c52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0btc-9561000000-bf355ad19adfba5af8df2021-09-22View Spectrum
NMRNot Available
ChemSpider ID4445895
ChEMBL IDNot Available
KEGG Compound IDC16526
Pubchem Compound ID5282768
Pubchem Substance IDNot Available
ChEBI ID32425
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02231
CRC / DFC (Dictionary of Food Compounds) IDHJM00-P:HJB52-D
EAFUS IDNot Available
Dr. Duke IDEICOSENOIC-ACID
BIGG IDNot Available
KNApSAcK IDC00035628
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDEicosenoic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).