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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:43:47 UTC
Update Date2021-09-26 22:58:42 UTC
HMDB IDHMDB0248423
Secondary Accession NumbersNone
Metabolite Identification
Common NameAngiotensin (1-7)
DescriptionAngiotensin (1-7) belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Angiotensin (1-7). This compound has been identified in human blood as reported by (PMID: 31557052 ). Angiotensin (1-7) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Angiotensin (1-7) 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
SynonymsNot Available
Chemical FormulaC41H62N12O11
Average Molecular Weight899.02
Monoisotopic Molecular Weight898.466100864
IUPAC Name1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidine-2-carboxylic acid
Traditional Name1-{2-[2-(2-{2-[2-(2-amino-3-carboxypropanamido)-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido}-3-(4-hydroxyphenyl)propanamido)-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O
InChI Identifier
InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)
InChI KeyPVHLMTREZMEJCG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Aspartic acid or derivatives
  • Isoleucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Valine or derivatives
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • N-acylpyrrolidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Pyrrolidine
  • Imidazole
  • Azole
  • Amino acid
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Guanidine
  • Carboxamide group
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Carboximidamide
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Primary amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP-1.4ALOGPS
logP-6.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.95ChemAxon
pKa (Strongest Basic)10.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area379.74 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity227.89 m³·mol⁻¹ChemAxon
Polarizability92.61 ųChemAxon
Number of Rings3ChemAxon
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]+288.88130932474
DeepCCS[M-H]-287.15830932474
DeepCCS[M-2H]-321.1930932474
DeepCCS[M+Na]+295.22830932474
AllCCS[M+H]+292.632859911
AllCCS[M+H-H2O]+293.032859911
AllCCS[M+NH4]+292.132859911
AllCCS[M+Na]+292.032859911
AllCCS[M-H]-284.232859911
AllCCS[M+Na-2H]-289.132859911
AllCCS[M+HCOO]-294.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Angiotensin (1-7)CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O6017.0Standard polar33892256
Angiotensin (1-7)CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O4467.3Standard non polar33892256
Angiotensin (1-7)CCC(C)C(NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(O)=O)C(C)C)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O7679.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin (1-7) 10V, Positive-QTOFsplash10-008a-0192022180-b3fb6a703f25127f229c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin (1-7) 20V, Positive-QTOFsplash10-0f8c-0894114080-a46e24fe7a3012ed786f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin (1-7) 40V, Positive-QTOFsplash10-024r-6920000000-a174cf0c78124dfe909f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin (1-7) 10V, Negative-QTOFsplash10-0002-2000000090-b6e41d7ff037574228f72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin (1-7) 20V, Negative-QTOFsplash10-004r-3225011190-b2a94f5e0d6d09d25fb62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Angiotensin (1-7) 40V, Negative-QTOFsplash10-03dr-4952041440-5cd9a1085f77b3dbe8d82021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID3290126
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAngiotensin (1-7)
METLIN IDNot Available
PubChem Compound4075169
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 ]