Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 20:52:33 UTC
Update Date2021-09-14 14:59:23 UTC
HMDB IDHMDB0060072
Secondary Accession Numbers
  • HMDB60072
Metabolite Identification
Common NameCMP-N-trimethyl-2-aminoethylphosphonate
DescriptionCMP-N-trimethyl-2-aminoethylphosphonate belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. CMP-N-trimethyl-2-aminoethylphosphonate is a moderately basic compound (based on its pKa). These are pyrimidine ribobucleotides with diphosphate group linked to the ribose moiety.
Structure
Data?1563866012
Synonyms
ValueSource
CMP-2-TrimethylaminoethylphosphonateKegg
CMP-2-Trimethylaminoethylphosphonic acidGenerator
CMP-N-Trimethyl-2-aminoethylphosphonic acidGenerator
Chemical FormulaC14H27N4O10P2
Average Molecular Weight473.3325
Monoisotopic Molecular Weight473.120241128
IUPAC Name[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-(trimethylazaniumyl)ethyl]phosphinic acid
Traditional Name{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-(trimethylammonio)ethyl)phosphinic acid
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)CCP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
InChI Identifier
InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1
InChI KeyRNUGPSIGKYHQNQ-OJAKKHQRSA-O
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPentose phosphates
Alternative Parents
Substituents
  • Pentose phosphate
  • Pentose-5-phosphate
  • Glycosyl compound
  • N-glycosyl compound
  • Monosaccharide phosphate
  • Aminopyrimidine
  • Pyrimidone
  • Monoalkyl phosphate
  • Hydropyrimidine
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Alkyl phosphate
  • Imidolactam
  • Tetrahydrofuran
  • Quaternary ammonium salt
  • Heteroaromatic compound
  • Tetraalkylammonium salt
  • Organophosphonic acid
  • Organophosphonic acid derivative
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Alcohol
  • Organonitrogen compound
  • Organophosphorus compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Primary amine
  • Organic salt
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.83 g/LALOGPS
logP10(-1.3) g/LALOGPS
logP10(-4.6) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)2.56ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area202.43 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity124.29 m³·mol⁻¹ChemAxon
Polarizability41.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+202.51631661259
DarkChem[M-H]-196.1431661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,#1C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O3524.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,#2C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C3524.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,#3C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O3500.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,#4C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O3573.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,#5C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C3580.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TMS,#6C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O3529.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#1C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O3416.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#2C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3439.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#3C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O3475.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#4C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C3482.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#5C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O3411.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#6C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C3425.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#7C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C3476.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#8C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3482.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#9C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C3412.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#10C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O3455.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#11C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C3471.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#12C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O3397.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#13C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C3528.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#14C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O3428.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TMS,#15C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C3443.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#1C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3378.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#2C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O3396.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#3C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C3413.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#4C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H]1O3352.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#5C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3432.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#6C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3437.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#7C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C3362.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#8C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C3460.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#9C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O3368.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#10C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C3389.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#11C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C3401.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#12C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3418.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#13C[N+](C)(C)CCP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O[Si](C)(C)C3359.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#14C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3462.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#15C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C3371.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#16C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C3390.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#17C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C3429.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#18C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O3344.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#19C[N+](C)(C)CCP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O[Si](C)(C)C)[C@H](O)[C@@H]1O)O[Si](C)(C)C3372.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TMS,#20C[N+](C)(C)CCP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N[Si](C)(C)C)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C3390.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,#1CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O3766.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,#2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O3767.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,#3CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O3745.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,#4CC(C)(C)[Si](C)(C)OP(=O)(CC[N+](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O3792.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,#5CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)OP(=O)(O)CC[N+](C)(C)C3800.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,1TBDMS,#6CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N13741.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#1CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C3865.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#2CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3862.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#3CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)O[C@H]1N1C=CC(=N)N=C1O3906.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#4CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=N)N=C1O3897.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#5CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N13814.3Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#6CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3868.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#7CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O3909.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#8CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O3901.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#9CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=N13809.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#10CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O3892.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#11CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O3879.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#12CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N13813.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#13CC(C)(C)[Si](C)(C)OP(=O)(CC[N+](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(=N)N=C2O)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C3937.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#14CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(O)=N13852.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,2TBDMS,#15CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O)=N13860.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#1CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C3978.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#2CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C4018.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#3CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O[Si](C)(C)C(C)(C)C4012.7Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#4CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N13903.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#5CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3997.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#6CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C3993.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#7CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=N13921.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#8CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@H]1N1C=CC(=N)N=C1O4029.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#9CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N13946.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#10CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)C(O)=N13945.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#11CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O4002.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#12CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O3997.8Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#13CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N13923.1Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#14CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(=N)N=C2O)[C@@H]1O4037.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#15CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=N13947.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#16CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)C(O)=N13946.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#17CC(C)(C)[Si](C)(C)OC1=NC(=N)C=CN1[C@@H]1O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O4001.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#18CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)CC[N+](C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N13934.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#19CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(O[Si](C)(C)C(C)(C)C)=N13927.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
CMP-N-trimethyl-2-aminoethylphosphonate,3TBDMS,#20CC(C)(C)[Si](C)(C)N=C1C=CN([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(CC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O)C(O)=N13955.9Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate GC-MS (Non-derivatized) - 70eV, Positivesplash10-116s-4594200000-8dd0400781e61af4522a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate GC-MS (3 TMS) - 70eV, Positivesplash10-00dj-1391027000-f100e572dabb82d0e56f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate 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 - CMP-N-trimethyl-2-aminoethylphosphonate 10V, Positive-QTOFsplash10-03di-0910100000-9ea0bd9cc9f3f516751e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate 20V, Positive-QTOFsplash10-03di-3900000000-e312ac201ffe6364a0ae2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CMP-N-trimethyl-2-aminoethylphosphonate 40V, Positive-QTOFsplash10-03di-5900000000-dc2cb59692d26bc25aba2017-10-06Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
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 IDC05674
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440755
PDB IDNot Available
ChEBI ID3281
Food Biomarker OntologyNot Available
VMH IDCMPNTM2AMEP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Enzymes

General function:
Involved in catalytic activity
Specific function:
Controls phosphatidylcholine synthesis.
Gene Name:
PCYT1B
Uniprot ID:
Q9Y5K3
Molecular weight:
40228.99
Reactions
Cytidine triphosphate + Phosphorylcholine → Pyrophosphate + CMP-N-trimethyl-2-aminoethylphosphonatedetails
General function:
Involved in catalytic activity
Specific function:
Controls phosphatidylcholine synthesis.
Gene Name:
PCYT1A
Uniprot ID:
P49585
Molecular weight:
41730.67
Reactions
Cytidine triphosphate + Phosphorylcholine → Pyrophosphate + CMP-N-trimethyl-2-aminoethylphosphonatedetails
General function:
Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:
Catalyzes phosphatidylcholine biosynthesis from CDP-choline. It thereby plays a central role in the formation and maintenance of vesicular membranes.
Gene Name:
CHPT1
Uniprot ID:
Q8WUD6
Molecular weight:
45096.535
Reactions
CMP-N-trimethyl-2-aminoethylphosphonate + Diacylglycerol → Cytidine monophosphate + Diacylglyceryl-N-trimethyl-2-aminoethylphosphonatedetails
General function:
Involved in phosphotransferase activity, for other substituted phosphate groups
Specific function:
Catalyzes both phosphatidylcholine and phosphatidylethanolamine biosynthesis from CDP-choline and CDP-ethanolamine, respectively. Involved in protein-dependent process of phospholipid transport to distribute phosphatidyl choline to the lumenal surface. Has a higher cholinephosphotransferase activity than ethanolaminephosphotransferase activity.
Gene Name:
CEPT1
Uniprot ID:
Q9Y6K0
Molecular weight:
46553.135
Reactions
CMP-N-trimethyl-2-aminoethylphosphonate + Diacylglycerol → Cytidine monophosphate + Diacylglyceryl-N-trimethyl-2-aminoethylphosphonatedetails