Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-10-29 14:50:28 UTC
Update Date2022-03-07 02:51:03 UTC
HMDB IDHMDB0011152
Secondary Accession Numbers
  • HMDB11152
Metabolite Identification
Common NameLysoPE(P-16:0/0:0)
Description1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine is an phospho-ether lipid. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. While 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. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.
Structure
Data?1582752873
Synonyms
ValueSource
1-(1Z-Hexadecenyl)-lysophosphatidylethanolamineHMDB
1-(1Z-Hexadecenyl)-sn-glycero-3-phosphoethanolamineHMDB
LPE(16:1)HMDB
LPE(p-16:0)HMDB
LPE(p-16:0/0:0)HMDB
Lysophosphatidylethanolamine(16:1)HMDB
Lysophosphatidylethanolamine(p-16:0)HMDB
Lysophosphatidylethanolamine(p-16:0/0:0)HMDB
LysoPE(16:1)HMDB
LysoPE(p-16:0)HMDB
LysoPE(O-16:1(1Z))HMDB
LysoPE(O-16:1(1Z)/0:0)HMDB
1-(1Z-Hexadecenyl)-gpeHMDB
GPE(16:1)HMDB
GPE(O-16:1(1Z))HMDB
GPE(O-16:1(1Z)/0:0)HMDB
GPE(p-16:0)HMDB
GPE(p-16:0/0:0)HMDB
LPE(O-16:1(1Z))HMDB
LPE(O-16:1(1Z)/0:0)HMDB
Lysophosphatidylethanolamine(O-16:1(1Z))HMDB
Lysophosphatidylethanolamine(O-16:1(1Z)/0:0)HMDB
1-(1-Enyl-palmitoyl)-gpeHMDB
LysoPE(P-16:0/0:0)HMDB
Chemical FormulaC21H44NO6P
Average Molecular Weight437.5509
Monoisotopic Molecular Weight437.290624657
IUPAC Name(2-aminoethoxy)[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy)phosphinic acid
CAS Registry Number174062-72-7
SMILES
[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN
InChI Identifier
InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15-/t21-/m1/s1
InChI KeyQYTPGOPLNFESQC-NUTQULCTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-(1z-alkenyl)-glycero-3-phosphoethanolamines. These are glycerophosphoglycerophosphates that carry exactly one 1Z-alkenyl chain attached to the glycerol moiety through an ether linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct Parent1-(1Z-alkenyl)-glycero-3-phosphoethanolamines
Alternative Parents
Substituents
  • 1-(1z-alkenyl)-glycero-3-phosphoethanolamine
  • Glycerol vinyl ether
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0026 g/LALOGPS
logP4.63ALOGPS
logP3.92ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.24 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity117.75 m³·mol⁻¹ChemAxon
Polarizability50.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.61131661259
DarkChem[M-H]-206.07231661259
DeepCCS[M+H]+187.31230932474
DeepCCS[M-H]-184.38630932474
DeepCCS[M-2H]-220.22230932474
DeepCCS[M+Na]+194.99930932474
AllCCS[M+H]+212.132859911
AllCCS[M+H-H2O]+210.232859911
AllCCS[M+NH4]+213.832859911
AllCCS[M+Na]+214.332859911
AllCCS[M-H]-208.532859911
AllCCS[M+Na-2H]-210.832859911
AllCCS[M+HCOO]-213.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPE(P-16:0/0:0)[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN3633.2Standard polar33892256
LysoPE(P-16:0/0:0)[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN2973.9Standard non polar33892256
LysoPE(P-16:0/0:0)[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN3334.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPE(P-16:0/0:0),1TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)O[Si](C)(C)C3293.0Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN)O[Si](C)(C)C3269.4Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN[Si](C)(C)C3380.6Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C3269.2Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C3044.3Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C4338.3Standard polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C3341.3Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C3200.7Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C4351.3Standard polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C3322.3Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C3222.0Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C3844.0Standard polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C3525.0Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C3253.3Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C4412.2Standard polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3305.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3208.5Standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3551.8Standard polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3496.6Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3257.4Standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4078.2Standard polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3503.1Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3277.7Standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3676.7Standard polar33892256
LysoPE(P-16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3491.8Semi standard non polar33892256
LysoPE(P-16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3250.6Standard non polar33892256
LysoPE(P-16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3420.9Standard polar33892256
LysoPE(P-16:0/0:0),1TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)O[Si](C)(C)C(C)(C)C3514.5Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C3466.8Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C3595.6Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3682.0Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3295.8Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4296.9Standard polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3770.8Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3475.0Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4296.5Standard polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3760.2Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3477.2Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3917.9Standard polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3963.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3521.3Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4346.9Standard polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3967.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3593.1Standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3705.1Standard polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4225.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3662.0Standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4057.7Standard polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4173.2Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3656.6Standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3788.7Standard polar33892256
LysoPE(P-16:0/0:0),4TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4405.5Semi standard non polar33892256
LysoPE(P-16:0/0:0),4TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3753.1Standard non polar33892256
LysoPE(P-16:0/0:0),4TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3634.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(P-16:0/0:0) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-4911100000-d1601c2704b1a1e118ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(P-16:0/0:0) GC-MS (1 TMS) - 70eV, Positivesplash10-0it9-7491200000-2eb4e80e5df4cef2110d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(P-16:0/0:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 10V, Positive-QTOFsplash10-0006-9020200000-e163fc5a1ee5330da77d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 20V, Positive-QTOFsplash10-0006-9120000000-fe3ce0f563cf0b8c447a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 40V, Positive-QTOFsplash10-0006-9130000000-e797e3149b9f3935a2a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 10V, Negative-QTOFsplash10-000i-3485900000-e3410801ae2e61ac63ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 20V, Negative-QTOFsplash10-004l-9541000000-76579d705c9a17b33cff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 40V, Negative-QTOFsplash10-01t9-9000000000-c2853fc10de5a9dc06472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 10V, Negative-QTOFsplash10-000i-0000900000-d8db21ed47b93cb4b7a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 20V, Negative-QTOFsplash10-000i-0111900000-929406e3ce92241cadcf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 40V, Negative-QTOFsplash10-000i-0000900000-d8db21ed47b93cb4b7a12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Kidney cancer
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Kidney cancer
  1. Lin L, Huang Z, Gao Y, Chen Y, Hang W, Xing J, Yan X: LC-MS-based serum metabolic profiling for genitourinary cancer classification and cancer type-specific biomarker discovery. Proteomics. 2012 Aug;12(14):2238-46. doi: 10.1002/pmic.201200016. [PubMed:22685041 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027927
KNApSAcK IDNot Available
Chemspider ID24769219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42607469
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 30 proteins in total.

Enzymes

General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in protein binding
Specific function:
Implicated as a critical step in numerous cellular pathways, including signal transduction, membrane trafficking, and the regulation of mitosis. May be involved in the regulation of perinuclear intravesicular membrane traffic (By similarity).
Gene Name:
PLD1
Uniprot ID:
Q13393
Molecular weight:
124183.135
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP11C
Uniprot ID:
Q8NB49
Molecular weight:
129476.0
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP11A
Uniprot ID:
P98196
Molecular weight:
129754.6
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP10A
Uniprot ID:
O60312
Molecular weight:
167686.6
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
May play a role in the transport of aminophospholipids from the outer to the inner leaflet of various membranes and the maintenance of asymmetric distribution of phospholipids in the canicular membrane. May have a role in transport of bile acids into the canaliculus, uptake of bile acids from intestinal contents into intestinal mucosa or both
Gene Name:
ATP8B1
Uniprot ID:
O43520
Molecular weight:
143694.1
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP9A
Uniprot ID:
O75110
Molecular weight:
118581.5
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP10D
Uniprot ID:
Q9P241
Molecular weight:
160272.3
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP8A2
Uniprot ID:
Q9NTI2
Molecular weight:
129240.4
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
General function:
Involved in ATP binding
Specific function:
May play a role in the transport of aminophospholipids from the outer to the inner leaflet of various membranes and the maintenance of asymmetric distribution of phospholipids, mainly in secretory vesicles
Gene Name:
ATP8A1
Uniprot ID:
Q9Y2Q0
Molecular weight:
131368.2
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Only showing the first 10 proteins. There are 30 proteins in total.