MiMeDB: Showing metabocard for Octadecenoate (N-C18:1) (MMDBc0031669)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:43:39 UTC

Update Date

2022-08-31 18:22:57 UTC

Metabolite ID

MMDBc0031669

Metabolite Identification

Common Name

Octadecenoate (N-C18:1)

Description

Octadecenoate is the salt or easter of octadecenoic acid (oleic acid).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08141218112D          

 22 21  0  0  0  0            999 V2000
   -4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
MMDBc0031669

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+

> <INCHI_KEY>
ZQPPMHVWECSIRJ-MDZDMXLPSA-M

> <FORMULA>
C18H33O2

> <MOLECULAR_WEIGHT>
281.4534

> <EXACT_MASS>
281.2480553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.163860298368434

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E)-octadec-9-enoate

> <ALOGPS_LOGP>
7.71

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.2393

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elaidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   21  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   22                                                  
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

Synonyms

Value	Source
(9E)-Octadecenoate	ChEBI
9-trans-Octadecenoate	ChEBI
Delta(9)-trans-Octadecenoate	ChEBI
trans-9-Octadecenoate	ChEBI
trans-Delta(9)-Octadecenoate	ChEBI
(9E)-Octadecenoic acid	Generator
9-trans-Octadecenoic acid	Generator
delta(9)-trans-Octadecenoic acid	Generator
Δ(9)-trans-octadecenoate	Generator
Δ(9)-trans-octadecenoic acid	Generator
trans-9-Octadecenoic acid	Generator
trans-delta(9)-Octadecenoic acid	Generator
trans-Δ(9)-octadecenoate	Generator
trans-Δ(9)-octadecenoic acid	Generator
Octadecenoic acid (N-C18:1)	Generator
Elaidic acid, 1-(14)C-labeled, (e)-isomer	MeSH
Elaidic acid, 14C-labeled, (e)-isomer	MeSH
Elaidic acid, potassium salt, (e)-isomer	MeSH
Elaidic acid	MeSH, Generator
Elaidic acid, 10-(14)C-labeled, (e)-isomer	MeSH
Elaidic acid, sodium salt, (e)-isomer	MeSH
Elaidic acid, 9-(14)C-labeled	MeSH

Molecular Formula

C₁₈H₃₃O₂

Average Mass

281.4534

Monoisotopic Mass

281.2480553

IUPAC Name

(9E)-octadec-9-enoate

Traditional Name

elaidate

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+

InChI Key

ZQPPMHVWECSIRJ-MDZDMXLPSA-M

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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid anion (CHEBI:30825 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.1e-05 g/L	ALOGPS
logP	7.71	ALOGPS
logP	6.78	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	98.24 m³·mol⁻¹	ChemAxon
Polarizability	37.16 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-71e618da168ffaa9204d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-4190000000-be1f46ab866e8b6f4824	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9210000000-8077b899f8e0e5270203	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0090000000-4a7b76ecd62c26e9a13e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-0090000000-4413d771cbd2cb37d92b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-6490000000-bfe007b561c200afd767	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000863	Octadecenoate (N-C18:1)	Octadecenoate (N-C18:1)	Solute carrier family 27 (fatty acid transporter), member 2	Fatty Acid Transport via Diffusion	VMH	11788354 12864740
MMDBr0001106	Adenosine triphosphate	Adenosine monophosphate	Not Available	Fatty-Acid- Coenzyme A Ligase	VMH	15292367
MMDBr0002996	Adenosine triphosphate	ADP	Atp-binding cassette, sub-family a (abc1), member 1	ATP-Binding Cassette (ABC) Tcdb:3.A.1.211.1	VMH	16858612
MMDBr0009210	Adenosine triphosphate	Adenosine monophosphate	Not Available	Long-Chain-Fatty-Acid Coenzyme A Ligase	VMH	30371894
MMDBr0009211	Water	Coenzyme A	Acyl-coa thioesterase 1	Palmitoyl Coenzyme A Hydrolase	VMH	30371894
MMDBr0009326	Glycerol 3-phosphate	Coenzyme A	1-acylglycerol-3-phosphate o-acyltransferase 6	Glycerol-3-Phosphate 1-O-Acyltransferase	VMH	30371894
MMDBr0009695	Hydrogen Ion	Water	Stearoyl-coa desaturase (delta-9-desaturase)	Stearoyl Coenzyme A 9-Desaturase	VMH	30371894
MMDBr0009787	L-Carnitine	Coenzyme A	Carnitine palmitoyltransferase 1a (liver)	Carnitine O-Palmitoyltransferase	VMH	30371894
MMDBr0009789	L-Carnitine	Coenzyme A	Carnitine palmitoyltransferase 2	Carnitine O-Acetyltransferase	VMH	30371894
MMDBr0009883	Coenzyme A	L-Carnitine	Carnitine o-acetyltransferase	Carnitine O-Acetyltransferase	VMH	30371894
MMDBr0009973	Adenosine triphosphate	Adenosine monophosphate	Not Available	Long-Chain-Fatty-Acid Coenzyme A Ligase	VMH	30371894
MMDBr0010166	Coenzyme A	Acetyl-CoA	Acetyl-coa acyltransferase 1	Enoyl Coenzyme A Hydratase	VMH	30371894
MMDBr0010791	Octadecenoate (N-C18:1)	Octadecenoate (N-C18:1)	Not Available	HMR_9773	VMH	30371894
MMDBr0036098	Octadecenoate (N-C18:1)	oleoyl-CoA	Long-chain-fatty-acid--CoA ligase	Hydrolysis; Ligation; Synthesis	RHEA	34755880
MMDBr0036431	PC(18:2(9Z,12Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036432	PC(18:3(6Z,9Z,12Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036373	PC(18:3(9Z,12Z,15Z)/18:1(9Z))	LysoPC(18:3(9Z,12Z,15Z)/0:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036433	PC(18:4(6Z,9Z,12Z,15Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036434	PC(20:2(11Z,14Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036435	PC(20:3(5Z,8Z,11Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036436	PC(20:3(8Z,11Z,14Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036437	PC(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036438	PC(20:5(5Z,8Z,11Z,14Z,17Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036439	PC(22:1(13Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036440	PC(22:2(13Z,16Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036441	PC(22:4(7Z,10Z,13Z,16Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036442	PC(24:0/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036443	PC(24:1(15Z)/18:1(9Z))	Octadecenoate (N-C18:1)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036873	PC(18:1(9Z)/16:0)	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036874	PC(18:1(9Z)/16:1(9Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036875	PC(18:1(9Z)/18:0)	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036876	PC(18:1(9Z)/18:3(6Z,9Z,12Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036877	PC(18:1(9Z)/18:3(9Z,12Z,15Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036878	PC(18:1(9Z)/18:4(6Z,9Z,12Z,15Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036879	PC(18:1(9Z)/20:3(5Z,8Z,11Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036880	PC(18:1(9Z)/20:3(8Z,11Z,14Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036881	PC(18:1(9Z)/20:4(5Z,8Z,11Z,14Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036882	PC(18:1(9Z)/20:4(8Z,11Z,14Z,17Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036883	PC(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036884	PC(18:1(9Z)/22:1(13Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036885	PC(18:1(9Z)/22:2(13Z,16Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036886	PC(18:1(9Z)/22:4(7Z,10Z,13Z,16Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036887	PC(18:1(9Z)/24:0)	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036888	PC(18:1(9Z)/24:1(15Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036889	PC(18:1(9Z)/14:0)	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880
MMDBr0036890	PC(18:1(9Z)/20:2(11Z,14Z))	Octadecenoate (N-C18:1)	cGAMP-activated phospholipase	Hydrolysis	RHEA	34755880

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
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

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
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5461071

PDB ID

Not Available

ChEBI ID

30825

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Mashek DG, Bornfeldt KE, Coleman RA, Berger J, Bernlohr DA, Black P, DiRusso CC, Farber SA, Guo W, Hashimoto N, Khodiyar V, Kuypers FA, Maltais LJ, Nebert DW, Renieri A, Schaffer JE, Stahl A, Watkins PA, Vasiliou V, Yamamoto TT: Revised nomenclature for the mammalian long-chain acyl-CoA synthetase gene family. J Lipid Res. 2004 Oct;45(10):1958-61. doi: 10.1194/jlr.E400002-JLR200. Epub 2004 Aug 1. [PubMed:15292367 ]
Zarubica A, Trompier D, Chimini G: ABCA1, from pathology to membrane function. Pflugers Arch. 2007 Feb;453(5):569-79. doi: 10.1007/s00424-006-0108-z. Epub 2006 Jul 21. [PubMed:16858612 ]
Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Octadecenoate (N-C18:1) (MMDBc0031669)

MOL for #<Metabolite:0x00007fe28801d0c0>

3D MOL for #<Metabolite:0x00007fe28801d0c0>

3D SDF for #<Metabolite:0x00007fe28801d0c0>

3D-SDF for #<Metabolite:0x00007fe28801d0c0>

PDB for #<Metabolite:0x00007fe28801d0c0>

3D PDB for #<Metabolite:0x00007fe28801d0c0>

SMILES for #<Metabolite:0x00007fe28801d0c0>

INCHI for #<Metabolite:0x00007fe28801d0c0>

Structure for #<Metabolite:0x00007fe28801d0c0>

3D Structure for #<Metabolite:0x00007fe28801d0c0>