Structure & Deep Data of Casein (C81H125N22O39P)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Casein molecule contains a total of 268 bond(s). There are 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). Images of the chemical structure of Casein are given below:

The 2D chemical structure image of Casein is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Casein are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Casein is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Casein. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Casein Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Casein

  The SMILES string of Casein is 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, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Casein.

• 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, which provides the information about the atoms, bonds, connectivity and coordinates of Casein. The Casein structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Casein

  The molecular formula of Casein is available 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.

• 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 in the molecular formula.

• Other names (synonyms) or registry numbers of Casein

  The Casein compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Casein including the various registry numbers, if available:

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

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Casein Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Casein?
C81H125N22O39P
How many atoms and what are the elements included 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 included 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 molecular weight?
2061.956962 g/mol
What’s the SMILES code 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 string 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 code of Casein?
BECPQYXYKAMYBN-UHFFFAOYSA-N

11799 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).