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ACTIVE PHARMA INGREDIENTS

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Also known as: 64315-16-8, Angiotensinogen (1-14), porcine, Renin substrate tetradecapeptide porcine, >=97% (hplc), Angiotensinogen from porcine plasma, lyophilized powder, 1,500-3,000 units/g protein

Molecular Formula

C₈₅H₁₂₃N₂₁O₂₀

Molecular Weight

1759.0 g/mol

InChI Key

XJFQCYIFOWHHFN-UHFFFAOYSA-N

An alpha-globulin of about 453 amino acids, depending on the species. It is produced by the liver in response to lowered blood pressure and secreted into blood circulation. Angiotensinogen is the inactive precursor of the ANGIOTENSINS produced in the body by successive enzyme cleavages. Cleavage of angiotensinogen by RENIN yields the decapeptide ANGIOTENSIN I. Further cleavage of angiotensin I (by ANGIOTENSIN CONVERTING ENZYME) yields the potent vasoconstrictor octapeptide ANGIOTENSIN II; and then, via other enzymes, other angiotensins also involved in the hemodynamic-regulating RENIN-ANGIOTENSIN SYSTEM.

1 2D Structure

Angiotensinogen

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-4-[[5-carbamimidamido-1-[[1-[[1-[[1-[[1-[2-[[1-[[1-[[1-[[1-[[1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C85H123N21O20/c1-11-48(10)70(105-78(119)62(35-51-23-27-55(109)28-24-51)100-80(121)68(46(6)7)103-72(113)57(19-15-29-91-85(87)88)94-71(112)56(86)38-67(110)111)82(123)101-64(37-53-40-90-43-93-53)83(124)106-30-16-20-66(106)79(120)98-60(33-49-17-13-12-14-18-49)74(115)97-63(36-52-39-89-42-92-52)76(117)95-58(31-44(2)3)73(114)96-59(32-45(4)5)77(118)104-69(47(8)9)81(122)99-61(34-50-21-25-54(108)26-22-50)75(116)102-65(41-107)84(125)126/h12-14,17-18,21-28,39-40,42-48,56-66,68-70,107-109H,11,15-16,19-20,29-38,41,86H2,1-10H3,(H,89,92)(H,90,93)(H,94,112)(H,95,117)(H,96,114)(H,97,115)(H,98,120)(H,99,122)(H,100,121)(H,101,123)(H,102,116)(H,103,113)(H,104,118)(H,105,119)(H,110,111)(H,125,126)(H4,87,88,91)

2.1.3 InChI Key

XJFQCYIFOWHHFN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)N2CCCC2C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC4=CN=CN4)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CO)C(=O)O)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Hypertensinogen

2. Proangiotensin

3. Renin Substrate

4. Renin Substrate Tetradecapeptide

5. Renin-substrate

6. Serpin A8

7. Serpina8

8. Tetradecapeptide, Renin Substrate

2.2.2 Depositor-Supplied Synonyms

1. 64315-16-8

2. Angiotensinogen (1-14), Porcine

3. Renin Substrate Tetradecapeptide Porcine, >=97% (hplc)

4. Angiotensinogen From Porcine Plasma, Lyophilized Powder, 1,500-3,000 Units/g Protein

2.3 Create Date

2007-07-04

3 Chemical and Physical Properties

Molecular Formula	C₈₅H₁₂₃N₂₁O₂₀
Molecular Weight	1759.0 g/mol
XLogP3	0.8
Hydrogen Bond Donor Count	23
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	52
Exact Mass	1757.92532540 g/mol
Monoisotopic Mass	1757.92532540 g/mol
Topological Polar Surface Area	650 Å²
Heavy Atom Count	126
Formal Charge	0
Complexity	3610
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	15
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1