Back to Compounds

Showing Compound N2-Succinyl-L-ornithine (FDB022485)

Record Information
Version1.0
Creation date2011-09-21 00:14:45 UTC
Update date2015-07-21 06:57:14 UTC
Primary IDFDB022485
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN2-Succinyl-L-ornithine
DescriptionN2-Succinyl-L-ornithine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N2-Succinyl-L-ornithine exists in all living organisms, ranging from bacteria to humans. N2-Succinyl-L-ornithine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N2-succinyl-L-ornithine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N2-Succinyl-L-ornithine.
CAS Number899816-95-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoic acidChEBI
(2S)-5-Amino-2-(3-carboxypropanoylamino)pentanoateGenerator
N(2)-SuccinylornithineMeSH, HMDB
(2S)-5-amino-2-(3-Carboxypropanoylamino)pentanoateGenerator
(2S)-5-amino-2-(3-Carboxypropanoylamino)pentanoic acidChEBI
N2-Succinyl-L-ornithinehmdb
Predicted Properties
PropertyValueSource
Water Solubility19.3 g/LALOGPS
logP-3.4ALOGPS
logP-4.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)9.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.55 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H16N2O5
IUPAC name(2S)-5-amino-2-(3-carboxypropanamido)pentanoic acid
InChI IdentifierInChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1
InChI KeyVWXQFHJBQHTHMK-LURJTMIESA-N
Isomeric SMILESNCCC[C@H](NC(=O)CCC(O)=O)C(O)=O
Average Molecular Weight232.2337
Monoisotopic Molecular Weight232.105921632
Classification
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amine
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN2-Succinyl-L-ornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ff0-9610000000-1af67530deea92b41b8fSpectrum
Predicted GC-MSN2-Succinyl-L-ornithine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-9503000000-ccfda4708de94e54a1c3Spectrum
Predicted GC-MSN2-Succinyl-L-ornithine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1980000000-48dfa190961bff3d4c042015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-4910000000-147b5d055aa4df15832b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bu-9300000000-7753e2324c53fb1a9bbf2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1590000000-7220acde23393da31fcd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03yr-2930000000-54b93844adeb0598b8302015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p6-9400000000-2d2a7a13dc540aee65f12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0290000000-db7660f1ec05b2bb726a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-4b1a14f366c4d0264c292021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052g-9200000000-118e5075d899afb630802021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0590000000-4fdba4afafbe1d6124262021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-2ac0bb0ec091959fa9ca2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9100000000-8517f2f0a72964c5c39a2021-09-25View Spectrum
NMRNot Available
ChemSpider ID113025
ChEMBL IDNot Available
KEGG Compound IDC03415
Pubchem Compound ID127370
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01199
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDSUO
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