Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-10-29 15:08:32 UTC
Update Date2021-09-14 15:36:52 UTC
HMDB IDHMDB0011160
Secondary Accession Numbers
  • HMDB0028754
  • HMDB11160
  • HMDB28754
Metabolite Identification
Common NameAspartylhydroxyproline
DescriptionAspartylhydroxyproline is a dipeptide found in urine (PMID: 3782411 ). It is likely a proteolytic breakdown product of collagen. Aspartylhydroxyproline belongs to the family of peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by the formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
Structure
Data?1582752874
Synonyms
ValueSource
L-a-Aspartyl-L-hydroxyprolineHMDB
L-Α-aspartyl-L-hydroxyprolineHMDB
Aspartyl-hydroxyprolineHMDB
L-alpha-Aspartyl-L-hydroxyprolineHMDB
alpha-Aspartyl-hydroxyprolineHMDB
alpha-AspartylhydroxyprolineHMDB
Α-aspartyl-hydroxyprolineHMDB
Α-aspartylhydroxyprolineHMDB
Asp-hypHMDB
L-Asp-L-hypHMDB
Aspartate hydroxyproline dipeptideHMDB
Aspartate-hydroxyproline dipeptideHMDB
Aspartic acid hydroxyproline dipeptideHMDB
Aspartic acid-hydroxyproline dipeptideHMDB
AspartylhydroxyprolineHMDB
(2S,4R)-1-[(2S)-2-Amino-3-carboxypropanoyl]-4-hydroxypyrrolidine-2-carboxylateGenerator
Chemical FormulaC9H14N2O6
Average Molecular Weight246.219
Monoisotopic Molecular Weight246.085186179
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3-carboxypropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
Traditional Name(2S,4R)-1-[(2S)-2-amino-3-carboxypropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CAS Registry Number106414-01-1
SMILES
N[C@@H](CC(O)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O
InChI Identifier
InChI=1S/C9H14N2O6/c10-5(2-7(13)14)8(15)11-3-4(12)1-6(11)9(16)17/h4-6,12H,1-3,10H2,(H,13,14)(H,16,17)/t4-,5+,6+/m1/s1
InChI KeyWJDUWENBTQEKDZ-SRQIZXRXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • N-acyl-alpha amino acid or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-l-alpha-amino acid
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Amino acid or derivatives
  • Secondary alcohol
  • Amino acid
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Solubility32.4 g/LALOGPS
logP-3.5ALOGPS
logP-5.2ChemAxon
logS-0.88ALOGPS
pKa (Strongest Acidic)2.98ChemAxon
pKa (Strongest Basic)8.52ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.16 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.84 m³·mol⁻¹ChemAxon
Polarizability22.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+157.82530932474
DeepCCS[M-H]-155.46730932474
DeepCCS[M-2H]-188.35430932474
DeepCCS[M+Na]+163.91830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AspartylhydroxyprolineN[C@@H](CC(O)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O3426.3Standard polar33892256
AspartylhydroxyprolineN[C@@H](CC(O)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O2168.3Standard non polar33892256
AspartylhydroxyprolineN[C@@H](CC(O)=O)C(=O)N1C[C@H](O)C[C@H]1C(O)=O2439.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aspartylhydroxyproline,1TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O2261.3Semi standard non polar33892256
Aspartylhydroxyproline,1TMS,isomer #2C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O)C12280.1Semi standard non polar33892256
Aspartylhydroxyproline,1TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(=O)O2205.7Semi standard non polar33892256
Aspartylhydroxyproline,1TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O2266.6Semi standard non polar33892256
Aspartylhydroxyproline,2TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O2272.7Semi standard non polar33892256
Aspartylhydroxyproline,2TMS,isomer #2C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C2252.8Semi standard non polar33892256
Aspartylhydroxyproline,2TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O2280.0Semi standard non polar33892256
Aspartylhydroxyproline,2TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@@H](N)CC(=O)O2229.1Semi standard non polar33892256
Aspartylhydroxyproline,2TMS,isomer #5C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O2287.8Semi standard non polar33892256
Aspartylhydroxyproline,2TMS,isomer #6C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C2244.9Semi standard non polar33892256
Aspartylhydroxyproline,2TMS,isomer #7C[Si](C)(C)N([C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C2399.1Semi standard non polar33892256
Aspartylhydroxyproline,3TMS,isomer #1C[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C2272.4Semi standard non polar33892256
Aspartylhydroxyproline,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O2271.6Semi standard non polar33892256
Aspartylhydroxyproline,3TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C2277.5Semi standard non polar33892256
Aspartylhydroxyproline,3TMS,isomer #4C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2399.2Semi standard non polar33892256
Aspartylhydroxyproline,3TMS,isomer #5C[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C2279.0Semi standard non polar33892256
Aspartylhydroxyproline,3TMS,isomer #6C[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C12433.6Semi standard non polar33892256
Aspartylhydroxyproline,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2393.4Semi standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C2282.0Semi standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C2361.7Standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C2796.6Standard polar33892256
Aspartylhydroxyproline,4TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2425.5Semi standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2449.4Standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #2C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2970.2Standard polar33892256
Aspartylhydroxyproline,4TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2419.4Semi standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2395.2Standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #3C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2830.5Standard polar33892256
Aspartylhydroxyproline,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2434.4Semi standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2399.9Standard non polar33892256
Aspartylhydroxyproline,4TMS,isomer #4C[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2837.9Standard polar33892256
Aspartylhydroxyproline,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2457.7Semi standard non polar33892256
Aspartylhydroxyproline,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2433.1Standard non polar33892256
Aspartylhydroxyproline,5TMS,isomer #1C[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2632.8Standard polar33892256
Aspartylhydroxyproline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O2513.7Semi standard non polar33892256
Aspartylhydroxyproline,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)O)C12507.4Semi standard non polar33892256
Aspartylhydroxyproline,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)CC(=O)O2467.0Semi standard non polar33892256
Aspartylhydroxyproline,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O2506.4Semi standard non polar33892256
Aspartylhydroxyproline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O2735.1Semi standard non polar33892256
Aspartylhydroxyproline,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C2708.8Semi standard non polar33892256
Aspartylhydroxyproline,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O2741.8Semi standard non polar33892256
Aspartylhydroxyproline,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](N)CC(=O)O2709.3Semi standard non polar33892256
Aspartylhydroxyproline,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O2745.6Semi standard non polar33892256
Aspartylhydroxyproline,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C2711.9Semi standard non polar33892256
Aspartylhydroxyproline,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)O)[Si](C)(C)C(C)(C)C2828.0Semi standard non polar33892256
Aspartylhydroxyproline,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@H](N)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C2907.4Semi standard non polar33892256
Aspartylhydroxyproline,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O2959.0Semi standard non polar33892256
Aspartylhydroxyproline,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C2938.0Semi standard non polar33892256
Aspartylhydroxyproline,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3069.8Semi standard non polar33892256
Aspartylhydroxyproline,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C2956.6Semi standard non polar33892256
Aspartylhydroxyproline,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C13094.4Semi standard non polar33892256
Aspartylhydroxyproline,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3058.1Semi standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3145.2Semi standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3051.1Standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C3153.3Standard polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3322.8Semi standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3156.1Standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3217.0Standard polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3285.5Semi standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3131.4Standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3132.8Standard polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3314.4Semi standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3092.9Standard non polar33892256
Aspartylhydroxyproline,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@H](CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3131.4Standard polar33892256
Aspartylhydroxyproline,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3522.1Semi standard non polar33892256
Aspartylhydroxyproline,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3272.5Standard non polar33892256
Aspartylhydroxyproline,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3085.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aspartylhydroxyproline 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 - Aspartylhydroxyproline 10V, Positive-QTOFsplash10-0032-0690000000-89233e4818041229e2742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartylhydroxyproline 20V, Positive-QTOFsplash10-03di-4910000000-f6fecac086d650a833ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartylhydroxyproline 40V, Positive-QTOFsplash10-03dr-9400000000-b80990a53ae4ad035efa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartylhydroxyproline 10V, Negative-QTOFsplash10-002b-0690000000-f4844039f590890b44072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartylhydroxyproline 20V, Negative-QTOFsplash10-03di-0900000000-eb04bb9a49cc85e0a2b42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartylhydroxyproline 40V, Negative-QTOFsplash10-0536-9300000000-3cbf4a11d78169ad2d172021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB027934
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound132990981
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. Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]