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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2019-12-03 22:44:41 UTC
Update Date2022-11-30 19:53:42 UTC
HMDB IDHMDB0240605
Secondary Accession NumbersNone
Metabolite Identification
Common NameLysoPS(16:0/0:0)
DescriptionLysoPS(16:0/0:0) is a lysophosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. The term 'lysophospholipid' (LPL) refers to any phospholipid that is missing one of its two O-acyl chains. Thus, LPLs have a free alcohol in either the sn-1 or sn-2 position. The prefix 'lyso-' comes from the fact that lysophospholipids were originally found to be hemolytic. However, it is now used to refer generally to phospholipids missing an acyl chain. LPLs are usually the result of phospholipase A-type enzymatic activity on regular phospholipids such as phosphatidylcholine or phosphatidic acid, although they can also be generated by the acylation of glycerophospholipids or the phosphorylation of monoacylglycerols. Lysophosphatidylserines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. LysoPS(16:0/0:0), in particular, consists of one chain of palmitic acid at the C-1 position.
Structure
Data?1575413477
Synonyms
ValueSource
1-Hexadecanoyl-sn-glycero-3-phosphoserineHMDB
1-Palmitoyl-GPSHMDB
1-Palmitoyl-lysophosphatidylserineHMDB
1-Palmitoyl-sn-glycero-3-phosphoserineHMDB
GPS(16:0)HMDB
GPS(16:0/0:0)HMDB
LPS(16:0)HMDB
LPS(16:0/0:0)HMDB
LysoPS(16:0)HMDB
LysoPS(16:0/0:0)HMDB
Lysophosphatidylserine(16:0)HMDB
Lysophosphatidylserine(16:0/0:0)HMDB
Chemical FormulaC22H44NO9P
Average Molecular Weight497.5598
Monoisotopic Molecular Weight497.275368523
IUPAC Name(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-3-(hexadecanoyloxy)-2-hydroxypropoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry Number116947-34-3
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/t19-,20+/m1/s1
InChI KeyXIVOBOJQPNEUSC-UXHICEINSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-acyl-glycerol-3-phosphoserines. These are monoacylglycerol-3-phosphoserines with a fatty acyl chain linked to the O1-atom of the glycerol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoserines
Direct Parent1-acyl-glycerol-3-phosphoserines
Alternative Parents
Substituents
  • 1-monoacyl-glycerol-3-phosphoserine
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Dicarboxylic acid or derivatives
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Amino acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.05ALOGPS
logP2.61ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area165.61 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity123.24 m³·mol⁻¹ChemAxon
Polarizability54.85 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
DeepCCS[M+H]+214.62230932474
DeepCCS[M-H]-211.36230932474
DeepCCS[M-2H]-246.83930932474
DeepCCS[M+Na]+223.13230932474
AllCCS[M+H]+223.632859911
AllCCS[M+H-H2O]+222.132859911
AllCCS[M+NH4]+224.932859911
AllCCS[M+Na]+225.332859911
AllCCS[M-H]-218.732859911
AllCCS[M+Na-2H]-221.132859911
AllCCS[M+HCOO]-224.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPS(16:0/0:0)CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O4086.6Standard polar33892256
LysoPS(16:0/0:0)CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O3306.6Standard non polar33892256
LysoPS(16:0/0:0)CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@H](N)C(O)=O3769.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPS(16:0/0:0),1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)O[Si](C)(C)C3660.6Semi standard non polar33892256
LysoPS(16:0/0:0),1TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O[Si](C)(C)C3556.4Semi standard non polar33892256
LysoPS(16:0/0:0),1TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N)C(=O)O)O[Si](C)(C)C3642.4Semi standard non polar33892256
LysoPS(16:0/0:0),1TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O3693.7Semi standard non polar33892256
LysoPS(16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3585.4Semi standard non polar33892256
LysoPS(16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C3635.0Semi standard non polar33892256
LysoPS(16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C3711.7Semi standard non polar33892256
LysoPS(16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3572.2Semi standard non polar33892256
LysoPS(16:0/0:0),2TMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C3640.4Semi standard non polar33892256
LysoPS(16:0/0:0),2TMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C3728.8Semi standard non polar33892256
LysoPS(16:0/0:0),2TMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3826.9Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3578.2Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3374.4Standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C5183.2Standard polar33892256
LysoPS(16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3639.2Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3525.4Standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C4884.0Standard polar33892256
LysoPS(16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C3716.6Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C3525.1Standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C4493.7Standard polar33892256
LysoPS(16:0/0:0),3TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3813.0Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3610.5Standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4971.8Standard polar33892256
LysoPS(16:0/0:0),3TMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3658.9Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C3523.2Standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C4371.8Standard polar33892256
LysoPS(16:0/0:0),3TMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3785.4Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C3584.6Standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C4894.4Standard polar33892256
LysoPS(16:0/0:0),3TMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3849.7Semi standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3606.9Standard non polar33892256
LysoPS(16:0/0:0),3TMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4490.2Standard polar33892256
LysoPS(16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3658.1Semi standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3512.8Standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4089.1Standard polar33892256
LysoPS(16:0/0:0),4TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3763.6Semi standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3603.6Standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4524.7Standard polar33892256
LysoPS(16:0/0:0),4TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3815.2Semi standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3602.4Standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C4202.7Standard polar33892256
LysoPS(16:0/0:0),4TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3801.0Semi standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3596.9Standard non polar33892256
LysoPS(16:0/0:0),4TMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4140.7Standard polar33892256
LysoPS(16:0/0:0),5TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3811.1Semi standard non polar33892256
LysoPS(16:0/0:0),5TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3575.1Standard non polar33892256
LysoPS(16:0/0:0),5TMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3919.1Standard polar33892256
LysoPS(16:0/0:0),1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C3911.6Semi standard non polar33892256
LysoPS(16:0/0:0),1TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C3832.4Semi standard non polar33892256
LysoPS(16:0/0:0),1TBDMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C3883.8Semi standard non polar33892256
LysoPS(16:0/0:0),1TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O3932.9Semi standard non polar33892256
LysoPS(16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4077.4Semi standard non polar33892256
LysoPS(16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4121.1Semi standard non polar33892256
LysoPS(16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C4143.3Semi standard non polar33892256
LysoPS(16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4057.6Semi standard non polar33892256
LysoPS(16:0/0:0),2TBDMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C4108.2Semi standard non polar33892256
LysoPS(16:0/0:0),2TBDMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C4181.5Semi standard non polar33892256
LysoPS(16:0/0:0),2TBDMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4302.7Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4281.3Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3772.8Standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C5050.3Standard polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4316.6Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3910.1Standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4809.5Standard polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4373.0Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3890.6Standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4546.0Standard polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4547.9Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3949.1Standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #4CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4853.5Standard polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4319.1Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3905.1Standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #5CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4471.5Standard polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4486.6Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3959.2Standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #6CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4803.6Standard polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4553.1Semi standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3935.3Standard non polar33892256
LysoPS(16:0/0:0),3TBDMS,isomer #7CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(OC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4539.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPS(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 - LysoPS(16:0/0:0) 10V, Positive-QTOFsplash10-000l-9021400000-ac832aa467c09f510bd72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 20V, Positive-QTOFsplash10-000l-9010100000-e5d32ef14df27bbcb4ed2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 40V, Positive-QTOFsplash10-000l-9210000000-c1bd50dfdf7b626ca3292019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 10V, Negative-QTOFsplash10-0a4r-2190500000-694fe3c52336fe1e71282019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 20V, Negative-QTOFsplash10-0a6r-5390100000-0da6949ff19580ac57d82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 40V, Negative-QTOFsplash10-004i-9010000000-47cfddd39e0179aa45622019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 10V, Positive-QTOFsplash10-0002-1002900000-d0a3aeb79e52048188ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 20V, Positive-QTOFsplash10-03di-0009100000-aaf2ff8dabccdd8cf5312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 40V, Positive-QTOFsplash10-0a4m-9300000000-e1b54bd7199ac837aec92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 10V, Negative-QTOFsplash10-0zfr-0800900000-c79fc83b8d297704ed4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 20V, Negative-QTOFsplash10-0a4i-2590400000-c074491b6218e09384852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPS(16:0/0:0) 40V, Negative-QTOFsplash10-0a6r-6090000000-70636c41ebee62c3ed062021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue Locations
  • Placenta
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 ID7826050
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9547100
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. 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 ]