Metabolomics Structure Database

 
MW REGNO: 37562
Common Name:Angiotensin III
Systematic Name:(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
RefMet Name:Angiotensin III
Synonyms: [PubChem Synonyms]
Exact Mass:
930.5076 (neutral)    Calculate m/z:
Formula:C46H66N12O9
InChIKey:QMMRCKSBBNJCMR-KMZPNFOHSA-N
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Oligopeptides [C0004831]
SMILES:CC(C)[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H](Cc1c[n]c[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(O)=O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:3082042
CHEBI ID:89666
HMDB ID:HMDB0001036
KEGG ID:C15848
Chemspider ID:2339529
Plant Metabolite Hub(Pmhub):MS000024846

Calculated physicochemical properties (?):

Heavy Atoms: 67  
Rings: 4  
Aromatic Rings: 3  
Rotatable Bonds: 25  
van der Waals Molecular volume: 891.09 Å3 molecule-1  
Toplogical Polar Sufrace Area: 342.44 Å2 molecule-1  
Hydrogen Bond Donors: 11  
Hydrogen Bond Acceptors: 12  
logP: 2.14  
Molar Refractivity: 252.95  
Fraction sp3 Carbons: 0.50  
sp3 Carbons: 23  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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