Casein - technical grade , CAS No.9000-71-9

CAS: 9000-71-9 Cat. No.: C110500 EC Number: 232-555-1 PubChem CID: 73995022

GRADE & PURITY Technical grade

Synonyms

E80592 | Q193970 | MFCD00081481 | AKOS032949825 | Casein | Bovine beta-casein monophosphopeptide | Caseins

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

E80592 | Q193970 | MFCD00081481 | AKOS032949825 | Casein | Bovine beta-casein monophosphopeptide | Caseins

Specifications & Purity

technical grade

Biochemical and Physiological Mechanisms

Numerous experimental applications including use as a blocking agent in immunochemistry, recovery of enzyme activity from SDS extracted samples, and as a substrate for protease and kinase assays.

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Grade

Technical grade

Names and Identifiers

Pubchem Sid

508813386

Canonical Smiles

CC(C)CC(C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(CCCCN)C(=O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(COP(=O)(O)O)N=C(C(CCC(=N)O)N=C(C(CC1=CC=CC=C1)N)O)O)O)O)O)O)O)O)O)O)O)O

IUPAC Name

6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1-hydroxy-3-phosphonooxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-1,3-dihydroxybutylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]-4-carboxy-1-hydroxybutylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-3-carboxy-1-hydroxypropylidene]amino]hexanoic acid

InChIKey

BECPQYXYKAMYBN-UHFFFAOYSA-N

INCHI

1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141)

Isomeric SMILES

CC(C)CC(C(=NC(CCC(=N)O)C(=NC(CC(=O)O)C(=NC(CCCCN)C(=O)O)O)O)O)N=C(C(CCC(=O)O)N=C(C(CC(=O)O)N=C(C(CCC(=O)O)N=C(C(C(C)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=N)O)N=C(C(CCC(=O)O)N=C(C(CCC(=O)O)N=C(C(COP(=O)(O)O)N=C(C(CCC(=N)O)N=C(C(CC1=CC=CC=C1)N)O)O)O)O)O)O)O)O)O)O)O)O

WGK Germany

3

PubChem CID

73995022

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: N-acyl-alpha amino acids Amphetamines and derivatives Amino fatty acids Monoalkyl phosphates Hydroxy fatty acids Aralkylamines Secondary alcohols Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Carboximidic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hybrid peptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alpha-amino acid or derivatives - Amphetamine or derivatives - Amino fatty acid - Aralkylamine - Hydroxy fatty acid - Monoalkyl phosphate - Organic phosphoric acid derivative - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alkyl phosphate - Phosphoric acid ester - Secondary alcohol - Amino acid - Amino acid or derivatives - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Amine - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Primary aliphatic amine - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• External Descriptors: Not available

Data sources

1. 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. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Light sensitive.Hygroscopic.
• Melt Point(°C): 280℃
• Molecular Weight: 2062.000 g/mol
• XLogP3: -7.100
• Hydrogen Bond Donor Count: 37
• Hydrogen Bond Acceptor Count: 61
• Rotatable Bond Count: 74
• Exact Mass: 2060.82 Da
• Monoisotopic Mass: 2060.82 Da
• Topological Polar Surface Area: 1110.000 Ų
• Heavy Atom Count: 143
• Formal Charge: 0
• Complexity: 4830.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 17
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1