MiMeDB: Showing metabocard for PC(22:1(13Z)/18:2(9Z,12Z)) (MMDBc0034076)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:15:05 UTC

Update Date

2022-12-15 22:52:08 UTC

Metabolite ID

MMDBc0034076

Metabolite Identification

Common Name

PC(22:1(13Z)/18:2(9Z,12Z))

Description

PC(22:1(13Z)/18:2(9Z,12Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(22:1(13Z)/18:2(9Z,12Z)), in particular, consists of one chain of erucic acid at the C-1 position and one chain of linoleic acid at the C-2 position. The erucic acid moiety is derived from seed oils and avocados, while the linoleic acid moiety is derived from seed oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.‚Üµ‚ÜµWhile most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₄₈H₉₀NO₈P

Average Mass

840.2039

Monoisotopic Mass

839.640405373

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h15,17,20-22,26,46H,6-14,16,18-19,23-25,27-45H2,1-5H3/t46-/m1/s1

InChI Key

QITWVLBMWWSFPO-YACUFSJGSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Feces
Urine

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated 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
Obesity		Association	Human Blood	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Obesity		Association	Human Blood	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Unknown

Exposure Sources

Food Exposures

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	0.00035		0	0.0014	Adult (>18 years old)	Both	Normal	HMDB	24023812
Human	Detected and Quantified	0.03	0.01			Adult (>18 years old)	Both	Normal	HMDB	27624970
Human	Detected and Quantified	0.03	0.02			Adult (>18 years old)	Both	Normal	HMDB	27624970
Human	Detected and Quantified	0.47		0.01	1.41	Adolescent (13-18 years old)	Both	Normal	HMDB	28959601
Human	Detected and Quantified	0.49		0.43	0.58	Infant (0-1 year old)		Normal	HMDB	25754623
Human	Detected and Quantified	0.54		0.46	0.64	Newborn (0-30 days old)		Normal	HMDB	25754623
Human	Detected and Quantified	0.55	0.18			Adult (>18 years old)	Both	Normal	HMDB	28278231
Human	Detected and Quantified	0.504	0.170			Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Human	Detected and Quantified	0.545	0.161			Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children
Human All Tissues	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597

External Links

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for PC(22:1(13Z)/18:2(9Z,12Z)) (MMDBc0034076)

MOL for #<Metabolite:0x00007f12411395e8>

3D MOL for #<Metabolite:0x00007f12411395e8>

3D SDF for #<Metabolite:0x00007f12411395e8>

3D-SDF for #<Metabolite:0x00007f12411395e8>

PDB for #<Metabolite:0x00007f12411395e8>

3D PDB for #<Metabolite:0x00007f12411395e8>

SMILES for #<Metabolite:0x00007f12411395e8>

INCHI for #<Metabolite:0x00007f12411395e8>

Structure for #<Metabolite:0x00007f12411395e8>

3D Structure for #<Metabolite:0x00007f12411395e8>