Hmdb loader
Survey
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 Date2013-05-17 00:53:07 UTC
Update Date2022-03-07 03:17:43 UTC
HMDB IDHMDB0060316
Secondary Accession Numbers
  • HMDB60316
Metabolite Identification
Common Name(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate
Description(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate is an extremely weak basic (essentially neutral) compound (based on its pKa) (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1563866042
Synonyms
ValueSource
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinic acidChEBI
7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinateChEBI
7-(5-Carboxyl-5-oxopentanyl)-aminocephalosporinic acidGenerator
(7R)-7-(5-Carboxy-5-oxopentanamido)cephalosporanateHMDB
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinateChEBI
Chemical FormulaC16H18N2O9S
Average Molecular Weight414.387
Monoisotopic Molecular Weight414.073300874
IUPAC Name(6R,7R)-3-[(acetyloxy)methyl]-7-[(5-carboxy-1-hydroxy-5-oxopentylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Traditional Name(6R,7R)-3-[(acetyloxy)methyl]-7-[(5-carboxy-1-hydroxy-5-oxopentylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCCC(=O)C(O)=O)C2=O)C(O)=O
InChI Identifier
InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/t11-,14-/m1/s1
InChI KeyUKRMDFPJXIVYCZ-BXUZGUMPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephalosporin 3'-esters
Alternative Parents
Substituents
  • Cephalosporin 3'-ester
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Meta-thiazine
  • Alpha-keto acid
  • N-acyl-amine
  • Keto acid
  • Fatty acyl
  • Fatty amide
  • Alpha-hydroxy ketone
  • Tertiary carboxylic acid amide
  • Azetidine
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Carboxylic acid ester
  • Azacycle
  • Carboxylic acid derivative
  • Dialkylthioether
  • Carboxylic acid
  • Hemithioaminal
  • Thioether
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
Water Solubility0.15 g/LALOGPS
logP-0.15ALOGPS
logP-0.35ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)0.39ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area170.87 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity93.54 m³·mol⁻¹ChemAxon
Polarizability39.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+193.70331661259
DarkChem[M-H]-182.85231661259
DeepCCS[M+H]+190.8830932474
DeepCCS[M-H]-188.52230932474
DeepCCS[M-2H]-222.05330932474
DeepCCS[M+Na]+197.2830932474
AllCCS[M+H]+185.532859911
AllCCS[M+H-H2O]+183.432859911
AllCCS[M+NH4]+187.532859911
AllCCS[M+Na]+188.032859911
AllCCS[M-H]-187.532859911
AllCCS[M+Na-2H]-187.732859911
AllCCS[M+HCOO]-188.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinateCC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCCC(=O)C(O)=O)C2=O)C(O)=O4967.4Standard polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinateCC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCCC(=O)C(O)=O)C2=O)C(O)=O2564.4Standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinateCC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C(O)CCCC(=O)C(O)=O)C2=O)C(O)=O3281.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #1CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C)[C@H]2SC13131.0Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C)[C@H]2SC13038.2Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #3CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O)[C@H]2SC13089.3Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TMS,isomer #4CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O)[C@H]2SC13169.5Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C)[C@H]2SC13100.1Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13033.0Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC13144.2Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C)[C@H]2SC12968.8Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #5CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC13074.5Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TMS,isomer #6CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O)[C@H]2SC13077.0Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13040.3Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)[C@H]2SC13126.6Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13089.7Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[C@H]2SC13023.9Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC13073.3Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC12943.1Standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)[C@H]2SC14610.6Standard polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13281.2Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13252.9Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O)[C@H]2SC13285.9Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,1TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC13351.7Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13504.4Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13435.2Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13545.6Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13423.7Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #5CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13481.1Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,2TBDMS,isomer #6CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[C@H]2SC13537.4Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13663.6Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #2CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13798.4Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #3CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13685.0Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,3TBDMS,isomer #4CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(O)CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[C@H]2SC13689.0Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13890.8Semi standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC13581.7Standard non polar33892256
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate,4TBDMS,isomer #1CC(=O)OCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N=C(CCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H]2SC14576.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9257000000-f5edfda1df010cb8f8b72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate GC-MS (3 TMS) - 70eV, Positivesplash10-014l-6320497000-a421bdc60e59d85d1dc32017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 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 - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Positive-QTOFsplash10-014i-1298100000-7a0f422a220c5ed0bdce2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Positive-QTOFsplash10-0avi-2693000000-70ed24204332280ffdd92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Positive-QTOFsplash10-05tf-9450000000-19b5fa5233d7f363472e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Negative-QTOFsplash10-0002-1923100000-f56958386dc9697071db2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Negative-QTOFsplash10-0n2a-5985000000-29352c46d06b7c402a842017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Negative-QTOFsplash10-0a4l-9320000000-1f37b8b87fcf5144fa5a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Positive-QTOFsplash10-0600-0095400000-17427c25bfed116f96752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Positive-QTOFsplash10-05fr-0192000000-d29968efc4bb5bf17f792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Positive-QTOFsplash10-03gj-2390000000-5b154bda3b1c43a2fb0b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 10V, Negative-QTOFsplash10-0a4i-6309000000-2155a039c28d4a251c5a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 20V, Negative-QTOFsplash10-08i0-5946000000-82636146e08bad84a6632021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate 40V, Negative-QTOFsplash10-06r6-9223000000-ea310f8cfb523d46a0ea2021-10-12Wishart 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 IDC04712
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440452
PDB IDNot Available
ChEBI ID15838
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Involved in D-amino-acid oxidase activity
Specific function:
Regulates the level of the neuromodulator D-serine in the brain. Has high activity towards D-DOPA and contributes to dopamine synthesis. Could act as a detoxifying agent which removes D-amino acids accumulated during aging. Acts on a variety of D-amino acids with a preference for those having small hydrophobic side chains followed by those bearing polar, aromatic, and basic groups. Does not act on acidic amino acids.
Gene Name:
DAO
Uniprot ID:
P14920
Molecular weight:
39473.75
Reactions
Cephalosporin C + Water + Oxygen → (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate + Ammonia + Hydrogen peroxidedetails