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SDF/Mol File 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

Structure Data File (SDF/MOL File) Description

The structure data file (SDF/MOL File) of Casein is available for download. Click the link below to start downloading.

Download structure data file (SDF/MOL File)

The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Casein molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.

The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.

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

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  • Name: ethanol
  • CAS #: 64-17-5
  • Formula: C2H5OH
  • Smiles: CCO
  • InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
  • InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N

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Additional Information for Identifying Casein Molecule

  • Chemical structure of Casein

    By visualizing the structure data file (SDF/MOL File) above, 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 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 masses of each constituent element multiplied by the number of atoms of that element.

  • Chemical formula of Casein

    The chemical formula of Casein is given in chemical formula page of Casein, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

  • InChI (IUPAC International Chemical Identifier) information of Casein

    An alternative way of expressing structural information in text format 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 be named differently depending on the various situations of industrial applications. Other names (synonyms) of Casein including the registry numbers are listed below, if available:

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

Casein Identification Summary Frequently Asked Questions (FAQs)

What’s the Casein formula?
C81H125N22O39P
How many atoms and what elements are included in the Casein molecule?
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 kind of bonds are 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 Casein’s molar mass?
2061.956962 g/mol
What’s the SMILES structure 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 code 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 format of Casein?
BECPQYXYKAMYBN-UHFFFAOYSA-N

1157 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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