MiMeDB: Showing metabocard for 9Z-Tricosenoic acid (MMDBc0060344)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-09 19:25:36 UTC

Update Date

2023-02-09 19:25:36 UTC

Metabolite ID

MMDBc0060344

Metabolite Identification

Common Name

9Z-Tricosenoic acid

Description

(9Z)-tricos-9-enoic acid, also known as 9Z-tricosenoate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review a significant number of articles have been published on (9Z)-tricos-9-enoic acid.

Structure

MOL SDF PDB SMILES InChI

LysoPA(23:1(9Z)/0:0)
  Mrv1652301082023172D          

 25 24  0  0  0  0            999 V2000
  -20.3336    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6235    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6235    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9094    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1953    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4812    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7671    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0529    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3388    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6247    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9106    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0856    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3715    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6573    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9432    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2291    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5150    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8008    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9444    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2302    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060344

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCC\C=C/CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h14-15H,2-13,16-22H2,1H3,(H,24,25)/b15-14-

> <INCHI_KEY>
KXFRDCNURJWFIF-PFONDFGASA-N

> <FORMULA>
C23H44O2

> <MOLECULAR_WEIGHT>
352.603

> <EXACT_MASS>
352.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.78268671932916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-tricos-9-enoic acid

> <ALOGPS_LOGP>
9.24

> <JCHEM_LOGP>
9.006641775999999

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.40719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-tricos-9-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JAN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LysoPA(23:1(9Z)/0:0)                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-20         0                                  
HETATM    1  O   UNK     0     -37.956   0.673   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -36.631   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -36.631   2.876   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -35.298   0.665   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -33.965   1.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -32.632   0.665   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -31.299   1.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -29.965   0.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -28.632   1.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -27.299   0.665   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.966   1.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.426   1.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.093   0.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.760   1.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -20.427   0.665   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.094   1.436   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.761   0.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.428   1.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.095   0.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.762   1.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.429   0.665   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.096   1.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.763   0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.430   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.097   0.665   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

Synonyms

Value	Source
(9Z)-Tricos-9-enoate	Generator
9Z-Tricosenoate	HMDB

Molecular Formula

C₂₃H₄₄O₂

Average Mass

352.603

Monoisotopic Mass

352.334130657

IUPAC Name

(9Z)-tricos-9-enoic acid

Traditional Name

(9Z)-tricos-9-enoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h14-15H,2-13,16-22H2,1H3,(H,24,25)/b15-14-

InChI Key

KXFRDCNURJWFIF-PFONDFGASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very 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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.9e-05 g/L	ALOGPS
logP	9.24	ALOGPS
logP	9.01	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.99	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	20	ChemAxon
Refractivity	110.41 m³·mol⁻¹	ChemAxon
Polarizability	47.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0340946

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

113368219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131839762

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for 9Z-Tricosenoic acid (MMDBc0060344)

MOL for #<Metabolite:0x00005634c2b1b988>

3D MOL for #<Metabolite:0x00005634c2b1b988>

3D SDF for #<Metabolite:0x00005634c2b1b988>

3D-SDF for #<Metabolite:0x00005634c2b1b988>

PDB for #<Metabolite:0x00005634c2b1b988>

3D PDB for #<Metabolite:0x00005634c2b1b988>

SMILES for #<Metabolite:0x00005634c2b1b988>

INCHI for #<Metabolite:0x00005634c2b1b988>

Structure for #<Metabolite:0x00005634c2b1b988>

3D Structure for #<Metabolite:0x00005634c2b1b988>