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70937-97-2 molecular structure
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(2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid; bis(acetic acid)

ChemBase ID: 132430
Molecular Formular: C66H97N17O18
Molecular Mass: 1416.57948
Monoisotopic Mass: 1415.71974935
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)N.CC(=O)O.CC(=O)O
Canonical SMILES:
CC(=O)O.CC(=O)O.CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1c[nH]cn1)Cc1ccccc1)Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCNC(=N)N)C
InChI:
InChI=1S/C62H89N17O14.2C2H4O2/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;2*1-2(3)4/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);2*1H3,(H,3,4)/t35-,41-,42-,43-,44-,45+,46-,47-,48-,50-,51-;;/m0../s1
InChIKey:
CKIFOTYDIFUKEP-AUVUXLIHSA-N

Cite this record

CBID:132430 http://www.chembase.cn/molecule-132430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid; bis(acetic acid)
IUPAC Traditional name
(2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanoic acid; bis(acetic acid)
Synonyms
Angiotensin I human acetate salt hydrate
Hypertensin I
血管紧张肽 I
人血管紧张素 I 乙酸盐 水合物
CAS Number
70937-97-2
MDL Number
MFCD00133091
PubChem SID
24891483
24846626
162226707
PubChem CID
16211175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16211175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.110452  H Acceptors 20 
H Donor 17  LogD (pH = 5.5) -6.543462 
LogD (pH = 7.4) -5.136407  Log P -5.2103343 
Molar Refractivity 344.8009 cm3 Polarizability 130.36572 Å3
Polar Surface Area 493.22 Å2 Rotatable Bonds 37 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... AGT(183) expand Show data source
Purity
≥90% (HPLC) expand Show data source
≥97.0% (HPCE) expand Show data source
Impurities
≤10% water expand Show data source
Quality
synthetic expand Show data source
Mol. Weight
mol wt 1296 Da by calculation (Average Mass) expand Show data source
Empirical Formula (Hill Notation)
C62H89N17O14 · xC2H4O2 · yH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A9650 external link
Amino Acid Sequence
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu
Antibody Adsorbant
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-OH.2CH3COOH.6H2O
Biochem/physiol Actions
血管紧张素 I 是一种假定的神经递质。它是血管紧张素 II 以及血管紧张素片断 1-7 的前体,而这两者是与体液容量调节和醛固酮释放有关的激素。
Sigma Aldrich - 10382 external link
Amino Acid Sequence
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu
Antibody Adsorbant
Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-OH.2CH3COOH.6H2O
Other Notes
Precursor of angiotensin II, produced by the action of renin on angiotensinogen.; Physiological role of peptides and amines on the regulation of ACTH secretion1
Biochem/physiol Actions
Angiotensin I is a putative neurotransmitter. It is the precursor of angiotensin II and of angiotensin fragment 1-7, which are the hormones involved in regulation of fluid volume and the release of aldosterone.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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