ContaminantDB: Gondoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 00:22:34 UTC

Update Date

2016-11-09 01:18:39 UTC

Accession Number

CHEM028318

Identification

Common Name

Gondoic acid

Class

Small Molecule

Description

An icosenoic acid having a cis- double bond at position 11.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(11Z)-Eicosenoic acid	ChEBI
(11Z)-Icosenoic acid	ChEBI
(Z)-Eicos-11-enoic acid	ChEBI
(Z)-Icos-11-enoic acid	ChEBI
(Z)-Icosa-11-enoic acid	ChEBI
11-Eicosenoic acid	ChEBI
11-Icosenoic acid	ChEBI
20:1	ChEBI
cis-11-Eicosenoic acid	ChEBI
cis-Delta(11)-Eicosenoic acid	ChEBI
cis-Gondoic acid	ChEBI
Eicosenoic acid	ChEBI
Gondoic acid	ChEBI
Z-Delta(11)-Eicosensaeure	ChEBI
(11Z)-Eicosenoate	Generator
(11Z)-Icosenoate	Generator
(Z)-Eicos-11-enoate	Generator
(Z)-Icos-11-enoate	Generator
(Z)-Icosa-11-enoate	Generator
11-Eicosenoate	Generator
11-Icosenoate	Generator
cis-11-Eicosenoate	Generator
cis-delta(11)-Eicosenoate	Generator
cis-Δ(11)-eicosenoate	Generator
cis-Δ(11)-eicosenoic acid	Generator
cis-Gondoate	Generator
Eicosenoate	Generator
Gondoate	Generator
Z-Δ(11)-eicosensaeure	Generator
11Z-Eicosenoate	Generator
(11Z)-Icos-11-enoate	HMDB
(11Z)-Icos-11-enoic acid	HMDB
11(Z)-Eicosenoate	HMDB
11(Z)-Eicosenoic acid	HMDB
11-cis-Eicosenoate	HMDB
11-cis-Eicosenoic acid	HMDB
11Z-Eicosenoic acid	HMDB
20:1(N-9)	HMDB
20:1n9	HMDB
cis-11-Icosenoate	HMDB
cis-11-Icosenoic acid	HMDB
FA(20:1(11Z))	HMDB
FA(20:1n9)	HMDB
(11Z)-11-Eicosenoic acid	PhytoBank
(Z)-11-Eicosenoic acid	PhytoBank
cis-delta11-Eicosenoic acid	PhytoBank
cis-Δ11-Eicosenoic acid	PhytoBank

Chemical Formula

C₂₀H₃₈O₂

Average Molecular Mass

310.515 g/mol

Monoisotopic Mass

310.287 g/mol

CAS Registry Number

5561-99-9

IUPAC Name

(11Z)-icos-11-enoic acid

Traditional Name

cis-11-eicosenoic acid

SMILES

CCCCCCCC\C=C/CCCCCCCCCC(O)=O

InChI Identifier

InChI=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 Key

BITHHVVYSMSWAG-KTKRTIGZSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-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 Framework

Aliphatic acyclic compounds

External Descriptors

icosenoic acid (CHEBI:32425 )
Unsaturated fatty acids (C16526 )
Monounsaturated fatty acids (C16526 )
Unsaturated fatty acids (LMFA01030085 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	5.0e-05 g/L	ALOGPS
logP	8.4	ALOGPS
logP	7.67	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	96.6 m³·mol⁻¹	ChemAxon
Polarizability	41.32 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00mk-3900000000-c719ddc966597d00d2c5	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00mk-3900000000-c719ddc966597d00d2c5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9450000000-350fb3d4ba5a967ba8b5	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g70-9551000000-c82b71c168fb5563f7d4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, negative	splash10-0006-0090000000-1756232c26bf8fc138c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, positive	splash10-0006-0290000000-fa5d9f6e60781ae83e2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 10V, positive	splash10-0006-5490000000-0cbb37e5b7ecad5adaaa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 12V, positive	splash10-000y-9650000000-ba5e2b939e8a556b6d1f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 14V, positive	splash10-00l2-9410000000-9496a07390108fe35cab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 16V, positive	splash10-05nb-9300000000-b3b200aebba967262b9b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 17V, positive	splash10-067j-9200000000-91f2ccafad22a2bb8069	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 21V, positive	splash10-067j-9100000000-dbb0d513ad4f77e24d3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 26V, positive	splash10-067i-9000000000-1b21d5d4d80742618d4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 32V, positive	splash10-067i-9000000000-d00f7dd8a36d506bf1b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 39V, positive	splash10-0aor-9000000000-de7f5670d39d685918e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Orbitrap 47V, positive	splash10-0ar0-9000000000-509d8fad571b85568099	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, positive	splash10-004i-2890000000-dcdc3d85495da91cc6db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 21V, positive	splash10-070e-1920000000-1c2aeaf08cc4ea4f0540	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0029000000-c49b53bb3e3caf9cb042	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1079000000-9504027ae4d5b071c4a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9240000000-7e3a558d23fc622e0aa2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0019000000-0d96115f81e42756fc2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1059000000-4c31464e6f8ead1139f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9020000000-90362612fe130589b56d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-0197000000-fa25affc2bb6f0cd695b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0i03-4691000000-b79f41c0508982a46111	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9850000000-3d2cfec12ab1aec5686b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dl-5397000000-d942974f980afe9a14c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btc-9561000000-bf355ad19adfba5af8df	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum