Metabolite Angiotensin III

Name

Angiotensin III

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

XH7F04LXTF

CAS number

Not Available

Weight

Average: 931.0912
Monoisotopic: 930.50757177

Chemical Formula

C₄₆H₆₆N₁₂O₉

InChI Key

QMMRCKSBBNJCMR-KMZPNFOHSA-N

InChI

InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1

IUPAC 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

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](N)CCCN=C(N)N)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)=O

Reactions

Angiotensin II

Angiotensin III

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gx9-0321371129-b4de286801d71be4e4e1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00n0-2111720095-eedb03f8eeaa5acba30a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-4921132124-a57730cdffdcf9ce8882
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-5187591587-418029c582578a7b3293
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00e9-9510001610-4e79bdae7a5ca761e8a4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01w3-3122393280-3249c71db81e353fe767

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	320.3986222	predicted	DarkChem Lite v0.1.0
[M-H]-	294.65732	predicted	DeepCCS 1.0 (2019)
[M+H]+	318.6814222	predicted	DarkChem Lite v0.1.0
[M+H]+	296.381	predicted	DeepCCS 1.0 (2019)
[M+Na]+	318.7681222	predicted	DarkChem Lite v0.1.0
[M+Na]+	302.70993	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001036
ChemSpider: 2339529
BindingDB: 85557
ChEBI: 89666
ChEMBL: CHEMBL1702539
ZINC: ZINC000169289390
Wikipedia: Angiotensin

Predicted Properties

Property	Value	Source
Water Solubility	0.014 mg/mL	ALOGPS
logP	-0.79	ALOGPS
logP	-1.8	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.51	Chemaxon
pKa (Strongest Basic)	11.18	Chemaxon
Physiological Charge	2	Chemaxon
Hydrogen Acceptor Count	14	Chemaxon
Hydrogen Donor Count	11	Chemaxon
Polar Surface Area	342.44 Å²	Chemaxon
Rotatable Bond Count	25	Chemaxon
Refractivity	246.48 m³·mol^-1	Chemaxon
Polarizability	98.53 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Angiotensin III

Structure for Angiotensin III

Collision Cross Sections (CCS)