ChemFOnt: Showing chemical card for Angiotensin I (CFc000041615)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:42 UTC

Chemfont ID

CFc000041615

Molecule Identification

Common Name

Angiotensin I

Definition

968

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
I, angiotensin	HMDB
5-Ile-angiotensin I	MeSH

Chemical Formula

C₆₂H₈₉N₁₇O₁₄

Average Molecular Weight

1296.4756

Monoisotopic Molecular Weight

1295.677490641

IUPAC Name

(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoic acid

Traditional Name

(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanoic acid

CAS Registry Number

9041-90-1 484-42-4

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Identifier

InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1

InChI Key

ORWYRWWVDCYOMK-HBZPZAIKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
Leucine or derivatives
Isoleucine or derivatives
Aspartic acid or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
Imidazolyl carboxylic acid derivative
Pyrrolidine-2-carboxamide
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
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
Pyrrolidine
Azole
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Guanidine
Carboxamide group
Organic 1,3-dipolar compound
Azacycle
Carboximidamide
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Organooxygen compound
Amine
Hydrocarbon derivative
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

peptide (CHEBI:2718 )
Angiotensin [KO:K09821] (C00873 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 8142230)

Source

Exogenous

Exogenous (HMDB: HMDB0061196)

Process

Naturally occurring process

Biological process

Biochemical pathway

Physiological pathway

Angiotensin Metabolism (PathBank: SMP0119396)
Kidney Function - Ascending Limb of The Loop of Henle (PathBank: SMP0121010)
Kidney Function - Collecting Duct (PathBank: SMP0121011)
Kidney Function - Distal Convoluted Tubule (PathBank: SMP0121012)

Drug action pathway

Benazepril Action Pathway (PathBank: SMP0000145)
Captopril Action Pathway (PathBank: SMP0000146)
Cilazapril Action Pathway (PathBank: SMP0000147)
Enalapril Action Pathway (PathBank: SMP0000148)
Fosinopril Action Pathway (PathBank: SMP0000149)
Lisinopril Action Pathway (PathBank: SMP0000150)
Moexipril Action Pathway (PathBank: SMP0000151)
Perindopril Action Pathway (PathBank: SMP0000152)
Quinapril Action Pathway (PathBank: SMP0000153)
Ramipril Action Pathway (PathBank: SMP0000154)
Rescinnamine Action Pathway (PathBank: SMP0000155)
Spirapril Action Pathway (PathBank: SMP0000156)
Trandolapril Action Pathway (PathBank: SMP0000157)
Candesartan Action Pathway (PathBank: SMP0000158)
Eprosartan Action Pathway (PathBank: SMP0000159)
Forasartan Action Pathway (PathBank: SMP0000160)
Irbesartan Action Pathway (PathBank: SMP0000161)
Losartan Action Pathway (PathBank: SMP0000162)
Olmesartan Action Pathway (PathBank: SMP0000163)
Telmisartan Action Pathway (PathBank: SMP0000164)
Valsartan Action Pathway (PathBank: SMP0000165)
Temocapril Action Pathway (PathBank: SMP0000733)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-5.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	10.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	495.72 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	335.64 m³·mol⁻¹	ChemAxon
Polarizability	134.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0061196

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C00873

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Angiotensin

METLIN ID

Not Available

PubChem Compound

3081372

PDB ID

Not Available

ChEBI ID

2718

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Angiotensin I (CFc000041615)

MOL for CFc000041615 (Angiotensin I)

3D MOL for CFc000041615 (Angiotensin I)

3D SDF for CFc000041615 (Angiotensin I)

3D-SDF for CFc000041615 (Angiotensin I)

PDB for CFc000041615 (Angiotensin I)

3D PDB for CFc000041615 (Angiotensin I)

SMILES for CFc000041615 (Angiotensin I)

INCHI for CFc000041615 (Angiotensin I)

Structure for CFc000041615 (Angiotensin I)

3D Structure for CFc000041615 (Angiotensin I)