Record Information
Version1.0
Creation date2015-05-07 20:38:36 UTC
Update date2019-11-27 17:45:43 UTC
Primary IDFDB030967
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameL-histidinol-phosphate
DescriptionL-histidinol-phosphate is a member of the class of compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. L-histidinol-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). L-histidinol-phosphate can be found in a number of food items such as sorghum, devilfish, spearmint, and deerberry, which makes L-histidinol-phosphate a potential biomarker for the consumption of these food products. L-histidinol-phosphate exists in E.coli (prokaryote) and yeast (eukaryote).
CAS Number25679-93-0
Structure
Thumb
Synonyms
SynonymSource
PHOSPHORIC ACID mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]esterChEBI
PHOSPHate mono-[2-amino-3-(3H-imidazol-4-yl)-propyl]esterGenerator
L-Histidinol phosphoric acidGenerator
L-Histidinol-phosphoric acidGenerator
(3S)-Hydroxydecanoyl-CoAChEBI
(2S)-2-Amino-4-hydroxybutanoic acidChEBI
2-Amino-4-hydroxybutanoic acidChEBI
2-Amino-4-hydroxybutyric acidChEBI
HomoserineChEBI
(2S)-2-Amino-4-hydroxybutanoateGenerator
2-Amino-4-hydroxybutanoateGenerator
2-Amino-4-hydroxybutyrateGenerator
(S)-2-Amino-4-hydroxy-butanoateHMDB
(S)-2-Amino-4-hydroxy-butanoic acidHMDB
(S)-2-Amino-4-hydroxybutanoateHMDB
(S)-2-Amino-4-hydroxybutanoic acidHMDB
(S)-HomoserineHMDB
2-Amino-4-hydroxy-butyrateHMDB
2-Amino-4-hydroxy-butyric acidHMDB
2-Amino-4-hydroxy-L-butyrateHMDB
2-Amino-4-hydroxy-L-butyric acidHMDB
Homoserine L-isomerHMDB
L Isomer OF homoserineHMDB
L-Isomer OF homoserineHMDB
Predicted Properties
PropertyValueSource
Water Solubility28.3 g/LALOGPS
logP-1.4ALOGPS
logP-2.9ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)9.67ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity48.5 m³·mol⁻¹ChemAxon
Polarizability19.41 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12N3O4P
IUPAC name[(2S)-2-amino-3-(1H-imidazol-4-yl)propoxy]phosphonic acid
InChI IdentifierInChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m0/s1
InChI KeyCWNDERHTHMWBSI-YFKPBYRVSA-N
Isomeric SMILESN[C@H](COP(O)(O)=O)CC1=CNC=N1
Average Molecular Weight221.1509
Monoisotopic Molecular Weight221.056542399
Classification
Description belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
Alternative Parents
Substituents
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Aralkylamine
  • Alkyl phosphate
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9400000000-333e612fa190153df384View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0930000000-cc0895a3b67477c5eeffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-1900000000-cc51981a90f1d800f6f4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-8900000000-3fa09c1f1dc010de9d7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fs-9170000000-dc9d660f4a14ca66a594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-df617ed344615d266657View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-e746788c3cca47e1c603View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference