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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:35:36 UTC
Update Date2021-09-26 23:14:01 UTC
HMDB IDHMDB0257575
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
Description3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoic acid belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review very few articles have been published on 3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[4-[2-[[6-amino-9-[(2r,3r,4s,5s)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-2,9-dihydro-1H-purin-2-ylidene)amino]ethyl}phenyl)propanoateGenerator
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoateGenerator
Chemical FormulaC24H31N7O7
Average Molecular Weight529.554
Monoisotopic Molecular Weight529.228496366
IUPAC Name3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}-9H-purin-2-yl)amino]ethyl}phenyl)propanoic acid
Traditional Name3-(4-{2-[(6-amino-9-{5-[(N-ethylformamido)(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl}purin-2-yl)amino]ethyl}phenyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N
InChI Identifier
InChI=1S/C24H31N7O7/c1-2-30(12-32)22(37)19-17(35)18(36)23(38-19)31-11-27-16-20(25)28-24(29-21(16)31)26-10-9-14-5-3-13(4-6-14)7-8-15(33)34/h3-6,11-12,17-19,22-23,35-37H,2,7-10H2,1H3,(H,33,34)(H3,25,26,28,29)
InChI KeyXGEUXUWQOHFDSY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Purine nucleoside
  • 3-phenylpropanoic-acid
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrimidine
  • Azole
  • Oxolane
  • Heteroaromatic compound
  • Imidazole
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • 1,2-diol
  • Carboxamide group
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Alkanolamine
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Hydrocarbon derivative
  • Amine
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP0.6ALOGPS
logP-1.1ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.63ChemAxon
pKa (Strongest Basic)5.66ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.18 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity135.9 m³·mol⁻¹ChemAxon
Polarizability55.29 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+207.48230932474
DeepCCS[M-H]-205.08630932474
DeepCCS[M-2H]-237.96930932474
DeepCCS[M+Na]+213.39430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acidCCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N5335.1Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acidCCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N3496.9Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acidCCN(C=O)C(O)C1OC(C(O)C1O)N1C=NC2=C1N=C(NCCC1=CC=C(CCC(O)=O)C=C1)N=C2N4873.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #1CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4467.9Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #1CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4060.8Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #1CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5751.9Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #10CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O4496.1Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #10CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O4322.4Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #10CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O5696.2Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #11CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C4510.7Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #11CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C4297.4Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #11CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C5681.8Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #12CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4459.0Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #12CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4232.2Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #12CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5749.8Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #13CCN(C=O)C(O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4461.2Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #13CCN(C=O)C(O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4206.6Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #13CCN(C=O)C(O)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5887.2Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #14CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O4451.1Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #14CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O4357.6Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #14CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O5842.1Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #15CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4532.2Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #15CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4335.8Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #15CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5730.0Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #16CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C4461.1Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #16CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C4341.9Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #16CCN(C=O)C(O)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C5822.9Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #2CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4341.4Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #2CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4038.5Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #2CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C6052.5Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #3CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O4431.0Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #3CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O4222.1Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #3CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O[Si](C)(C)C)C1O5718.7Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #4CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O4431.4Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #4CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O4194.5Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #4CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O5858.7Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #5CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O)C1O[Si](C)(C)C4441.4Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #5CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O)C1O[Si](C)(C)C4188.1Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #5CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)N=C32)C(O)C1O[Si](C)(C)C5704.3Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #6CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C4442.4Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #6CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C4164.2Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #6CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O[Si](C)(C)C5844.4Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #7CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O4454.4Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #7CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O4311.2Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #7CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O[Si](C)(C)C)C=C4)[Si](C)(C)C)N=C32)C(O)C1O5741.2Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #8CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4515.1Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #8CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4182.2Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #8CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=C(NCCC4=CC=C(CCC(=O)O)C=C4)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5595.1Standard polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #9CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4521.4Semi standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #9CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C4151.6Standard non polar33892256
3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid,5TMS,isomer #9CCN(C=O)C(O[Si](C)(C)C)C1OC(N2C=NC3=C(N[Si](C)(C)C)N=C(N(CCC4=CC=C(CCC(=O)O)C=C4)[Si](C)(C)C)N=C32)C(O[Si](C)(C)C)C1O[Si](C)(C)C5735.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-[4-[2-[[6-Amino-9-[(2R,3R,4S,5S)-5-[[ethyl(formyl)amino]-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]