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Showing metabocard for SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)) (HMDB0290563)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-16 04:49:16 UTC
Update Date2022-11-30 20:07:13 UTC
HMDB IDHMDB0290563
Secondary Accession NumbersNone
Metabolite Identification
Common NameSM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R))
DescriptionSM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)) is a type of oxidized sphingolipid found in animal cell membranes. It usually consists of phosphorylcholine and ceramide. SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)) consists of a sphingosine backbone and a 16-Hydroxyeicosatetraenoyl chain. In humans, sphingomyelin is the only membrane phospholipid not derived from glycerol. Like all sphingolipids, SM has a ceramide core (sphingosine bonded to a fatty acid via an amide linkage). In addition, it contains one polar head group, which is either phosphocholine or phosphoethanolamine. The plasma membrane of cells is highly enriched in sphingomyelin and is considered largely to be found in the exoplasmic leaflet of the cell membrane. However, there is some evidence that there may also be a sphingomyelin pool in the inner leaflet of the membrane. Moreover, neutral sphingomyelinase-2, an enzyme that breaks down sphingomyelin into ceramide, has been found to localize exclusively to the inner leaflet further suggesting that there may be sphingomyelin present there. Sphingomyelin can accumulate in a rare hereditary disease called Niemann-Pick Disease, types A and B. Niemann-Pick disease is a genetically-inherited disease caused by a deficiency in the enzyme sphingomyelinase, which causes the accumulation of sphingomyelin in spleen, liver, lungs, bone marrow, and the brain, causing irreversible neurological damage. SMs play a role in signal transduction. Sphingomyelins are synthesized by the transfer of phosphorylcholine from phosphatidylcholine to a ceramide in a reaction catalyzed by sphingomyelin synthase.
Structure
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MOLSDF3D SDFPDBSMILESInChI

MOL for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))

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3D MOL for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))
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3D SDF for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))
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3D-SDF for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))
HMDB0290563
     RDKit          3D
SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R))
130129  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  23  -1  27   1
M  END

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PDB for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))
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3D PDB for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))
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SMILES for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/[C@H](O)CCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC
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INCHI for HMDB0290563 (SM(d18:2(4E,14Z)/20:4(5Z,8Z,11Z,14Z)-OH(16R)))
InChI=1S/C43H77N2O7P/c1-6-8-10-11-12-13-14-15-19-22-25-28-31-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-32-29-26-23-20-17-16-18-21-24-27-30-34-40(46)33-9-7-2/h10-11,16-17,21,23-24,26,30-31,34-35,40-42,46-47H,6-9,12-15,18-20,22,25,27-29,32-33,36-39H2,1-5H3,(H-,44,48,49,50)/b11-10-,17-16-,24-21-,26-23-,34-30-,35-31+/t40-,41+,42-/m1/s1
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SynonymsNot Available
Chemical FormulaC43H77N2O7P
Average Molecular Weight765.07
Monoisotopic Molecular Weight764.546839825
IUPAC Name(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenamido]octadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2S,3R,4E,14Z)-3-hydroxy-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenamido]octadeca-4,14-dien-1-yl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COP([O-])(=O)OCC[N+](C)(C)C)(NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/[C@H](O)CCCC)[C@H](O)\C=C\CCCCCCCC\C=C/CCC
InChI Identifier
InChI=1S/C43H77N2O7P/c1-6-8-10-11-12-13-14-15-19-22-25-28-31-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-32-29-26-23-20-17-16-18-21-24-27-30-34-40(46)33-9-7-2/h10-11,16-17,21,23-24,26,30-31,34-35,40-42,46-47H,6-9,12-15,18-20,22,25,27-29,32-33,36-39H2,1-5H3,(H-,44,48,49,50)/b11-10-,17-16-,24-21-,26-23-,34-30-,35-31+/t40-,41+,42-/m1/s1
InChI KeyPIGNEUNCGCSHRN-ABWWLUCOSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphocholines. Phosphocholines are compounds containing a [2-(trimethylazaniumyl)ethoxy]phosphonic acid or derivative.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassQuaternary ammonium salts  
Direct ParentPhosphocholines  
Alternative Parents
Substituents
  • Phosphocholine
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  • Phosphoethanolamine
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  • Dialkyl phosphate
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  • Fatty acyl
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  • Alkyl phosphate
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  • Phosphoric acid ester
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  • Organic phosphoric acid derivative
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  • N-acyl-amine
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  • Fatty amide
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  • Tetraalkylammonium salt
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  • Secondary carboxylic acid amide
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  • Secondary alcohol
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  • Carboxamide group
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  • Carboxylic acid derivative
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  • Organic oxygen compound
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  • Organopnictogen compound
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  • Organic oxide
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  • Hydrocarbon derivative
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  • Organic salt
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  • Organic zwitterion
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  • Organooxygen compound
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  • Carbonyl group
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  • Amine
    • 

  • Alcohol
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  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties
Predicted Molecular Properties
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156998471  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available