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Showing Compound CDP-Ethanolamine (FDB022691)

Record Information
Version1.0
Creation date2011-09-21 00:18:02 UTC
Update date2020-09-17 15:41:35 UTC
Primary IDFDB022691
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCDP-Ethanolamine
DescriptionCDP-ethanolamine belongs to the class of organic compounds known as cdp-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. CDP-ethanolamine is a very strong basic compound (based on its pKa). CDP-ethanolamine exists in all living species, ranging from bacteria to humans. Outside of the human body, CDP-ethanolamine has been detected, but not quantified in, several different foods, such as japanese chestnuts, green beans, hard wheats, fireweeds, and pecan nuts. This could make CDP-ethanolamine a potential biomarker for the consumption of these foods. A phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen.
CAS Number3036-18-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility13.2 g/LALOGPS
logP-1.7ALOGPS
logP-4.1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area237.68 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity100.14 m³·mol⁻¹ChemAxon
Polarizability37.44 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H20N4O11P2
IUPAC name(2-aminoethoxy)[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
InChI IdentifierInChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
InChI KeyWVIMUEUQJFPNDK-PEBGCTIMSA-N
Isomeric SMILESNCCOP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O
Average Molecular Weight446.2442
Monoisotopic Molecular Weight446.060380526
Classification
Description Belongs to the class of organic compounds known as cdp-ethanolamines. These are phosphoethanolamines that consist of an ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPyrimidine nucleotides
Sub ClassPyrimidine ribonucleotides
Direct ParentCDP-ethanolamines
Alternative Parents
Substituents
  • Cdp-ethanolamine
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Phosphoethanolamine
  • Hydroxypyrimidine
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Monosaccharide
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Tetrahydrofuran
  • Heteroaromatic compound
  • 1,2-diol
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Primary amine
  • Organic oxide
  • Amine
  • Alcohol
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCDP-Ethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-6793400000-ac76da0c6087752db3c9Spectrum
Predicted GC-MSCDP-Ethanolamine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00pj-8972160000-fd358ed61430e64ed4e0Spectrum
Predicted GC-MSCDP-Ethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCDP-Ethanolamine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 17V, negativesplash10-0002-0000900000-0b86b2b2cfc17d95ff902020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 19V, negativesplash10-0002-1012900000-c5804a13d813a5377b792020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 23V, negativesplash10-0032-8157900000-36b36bcbce04a95bf9622020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 29V, negativesplash10-004i-9122000000-f9d8d35bd43030c78e8b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 35V, negativesplash10-004i-9100000000-8db373393648433147a02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 42V, negativesplash10-004i-9100000000-1cb47f991b97749fba0b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 50V, negativesplash10-004i-9000000000-4a5fcad27ccf2ff239572020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 63V, negativesplash10-004i-9000000000-6b08787f67155728185f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 31V, negativesplash10-001i-0029000000-1668461b10d942d91cf92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 31V, negativesplash10-004i-9300000000-8eef8ed8fdaa72ae58a82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 31V, negativesplash10-03fr-1390000000-88ee14c068713b4ad5432020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 31V, negativesplash10-00di-0290000000-3006b045a5e65ff5fa522020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 31V, negativesplash10-0a4i-0900000000-4a998d56bcc8853cc4ae2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 53V, negativesplash10-0002-3012900000-be071eccb640152406442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 64V, negativesplash10-004i-9124300000-5d5dc9798e172dc0a1e02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 78V, negativesplash10-004i-9100000000-c769c60b7993983641f02020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 92V, negativesplash10-004i-9100000000-1837fdf24962abbe68052020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 16V, negativesplash10-001i-0009000000-0d7a52eebf0db4a36d242020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 20V, negativesplash10-001i-2129000000-a4a5a49c30ed6207c3332020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-5910100000-2a4aae3a59f3f928bc142016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-7900000000-70f4dc43398ae42bd7182016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03dl-9700000000-2d6893ab115d449880c32016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0gvk-1512900000-bd91f3bd3454ae8dc4da2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0n4i-6942200000-8c75516485feb49d2fa12016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06tf-5900000000-624299483014ca3a86f42016-09-12View Spectrum
NMRNot Available
ChemSpider ID110296
ChEMBL IDNot Available
KEGG Compound IDC00570
Pubchem Compound ID123727
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01564
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID35382
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
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
Pathways
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference