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Formula of Casein (C81H125N22O39P)

Identification of Casein Chemical Compound

2D chemical structure image of Casein
Chemical Formula C81H125N22O39P
Molecular Weight 2061.956962 g/mol
IUPAC Name 6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-3-(phosphonooxy)propylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}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-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-3-carboxy-1-hydroxypropylidene}amino]hexanoic acid
SMILES String CC(C)CC(N=C(O)C(CCC(O)=O)N=C(O)C(CC(O)=O)N=C(O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=O)N=C(O)C(CCC(O)=O)N=C(O)C(COP(O)(O)=O)N=C(O)C(CCC(O)=N)N=C(O)C(N)Cc1ccccc1)C(C)O)C(O)=NC(CCC(O)=N)C(O)=NC(CC(O)=O)C(O)=N
InChI 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)
InChIKey BECPQYXYKAMYBN-UHFFFAOYSA-N

Chemical Formula Description

The Casein molecule contains a total of 268 atom(s). There are 125 Hydrogen atom(s), 81 Carbon atom(s), 22 Nitrogen atom(s), 39 Oxygen atom(s), and 1 Phosphorous atom(s). A chemical formula of Casein can therefore be written as:

C81H125N22O39P

The chemical formula of Casein shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

3D chemical structure image of Casein
Ball-and-stick model of Casein

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Additional Information for Identifying Casein Molecule

  • Structure Data File (SDF/MOL File) of Casein

    The structure data file (SDF/MOL File) of Casein is available for download in the SDF page of Casein providing the information about the atoms, bonds, connectivity and coordinates of Casein, which is not completely available in the chemical formula representation. The Casein structure data file can be imported to most of the cheminformatics software for further analysis and visualization.

  • Chemical structure of Casein

    The chemical structure image of Casein is available in chemical structure page of Casein, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of Casein and the chemical bonds that hold the atoms together.

  • Molecular weight of Casein

    The molecular weight of Casein is available in molecular weight page of Casein, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of Casein.

  • InChI (IUPAC International Chemical Identifier) information of Casein

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of Casein is:

    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)

    It can provide a standard way to encode the molecular information of Casein to facilitate the search for the compound information in databases and on the web.

    The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Casein is:

    InChIKey=BECPQYXYKAMYBN-UHFFFAOYSA-N

    The InChIKey may allow easier web searches for Casein, but it needs to be linked to the full InChI to get back to the original structure of the Casein since the full standard InChI cannot be reconstructed from the InChIKey.

  • Other names (synonyms) or registry numbers of Casein

    The Casein compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of Casein including the registry numbers is given below, if available:

    • MFCD00081481
    • Casein, tech.
    • Casein
    • 9000-71-9

Casein Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Casein?
C81H125N22O39P
How many atoms and what are they in the Casein structure?
268 atom(s) - 125 Hydrogen atom(s), 81 Carbon atom(s), 22 Nitrogen atom(s), 39 Oxygen atom(s), and 1 Phosphorous atom(s)
How many chemical bonds and what are they in the Casein structure?
268 bond(s) - 143 non-H bond(s), 34 multiple bond(s), 74 rotatable bond(s), 28 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 7 carboxylic acid(s) (aliphatic), 2 primary amine(s) (aliphatic), 30 hydroxyl group(s), 1 secondary alcohol(s), and 1 phosphate(s)/thiophosphate(s)
What’s the molecular weight of Casein?
2061.956962 g/mol
What’s the SMILES string of Casein?
CC(C)CC(N=C(O)C(CCC(O)=O)N=C(O)C(CC(O)=O)N=C(O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=N)N=C(O)C(CCC(O)=O)N=C(O)C(CCC(O)=O)N=C(O)C(COP(O)(O)=O)N=C(O)C(CCC(O)=N)N=C(O)C(N)Cc1ccccc1)C(C)O)C(O)=NC(CCC(O)=N)C(O)=NC(CC(O)=O)C(O)=N
What’s the InChI of Casein?
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)
What’s the InChIKey of Casein?
BECPQYXYKAMYBN-UHFFFAOYSA-N

11184 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).

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