NP-MRD: Showing NP-Card for Casein (NP0333871)

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Record Information

Version

2.0

Created at

2024-09-09 21:02:38 UTC

Updated at

2024-09-09 21:02:38 UTC

NP-MRD ID

NP0333871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Casein

Description

It is used as a food additive.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323342D          

143143  0  0  0  0            999 V2000
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142143  1  0  0  0  0
M  END


  Mrv2104 05242323342D          

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M  END
> <DATABASE_ID>
NP0333871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
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)CC1=CC=CC=C1)C(C)O)C(\O)=N\C(CCC(O)=N)C(\O)=N\C(CC(O)=O)C(\O)=N\C(CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/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)

> <INCHI_KEY>
BECPQYXYKAMYBN-UHFFFAOYNA-N

> <FORMULA>
C81H125N22O39P

> <MOLECULAR_WEIGHT>
2061.98

> <EXACT_MASS>
2060.821189291

> <JCHEM_ACCEPTOR_COUNT>
60

> <JCHEM_ATOM_COUNT>
268

> <JCHEM_AVERAGE_POLARIZABILITY>
203.994117259029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
37

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(E)-{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

> <JCHEM_LOGP>
0.24661792766666424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-10

> <JCHEM_PKA>
2.560554286418236

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2297024340747302

> <JCHEM_POLAR_SURFACE_AREA>
1109.3800000000008

> <JCHEM_REFRACTIVITY>
534.7461000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
74

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(E)-{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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      34.167 -36.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.477 -37.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.937 -53.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.486 -58.182   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.630 -59.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.021 -58.658   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.547 -25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.310 -60.719   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.701 -60.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.317 -26.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.100 -67.696   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.194 -56.994   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.857 -61.419   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.317 -34.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.937 -56.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.480 -59.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.664 -65.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.317 -42.748   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.317 -50.750   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.780 -69.202   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.659 -56.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.317 -61.419   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.547 -33.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.477 -56.085   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.800 -58.422   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.519 -64.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.547 -41.414   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.547 -49.416   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.237 -24.076   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.167 -38.747   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.525 -62.701   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.167 -46.749   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      34.167 -30.745   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.562 -68.093   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.937 -37.413   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.167 -54.751   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.845 -61.195   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.061 -63.177   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.956 -66.666   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.874 -58.501   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      32.627 -60.086   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.857 -34.746   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      34.167 -57.418   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.624 -60.959   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.128 -65.002   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.857 -42.748   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.857 -50.750   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      31.857 -26.744   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      32.627 -38.747   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.627 -46.749   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.627 -30.745   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.882 -66.587   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.924 -70.233   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.979 -55.012   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.547 -62.753   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      28.007 -33.412   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      37.247 -54.751   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.656 -57.391   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.055 -64.923   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.007 -41.414   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.007 -49.416   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.937 -45.415   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.937 -29.411   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      32.627 -54.751   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      35.740 -64.683   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      30.018 -59.531   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      34.167 -60.086   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      27.089 -60.483   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.449 -63.496   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      32.627 -33.412   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      32.627 -41.414   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.627 -49.416   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      32.491 -67.142   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      32.627 -57.418   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      31.857 -37.413   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      31.857 -45.415   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      31.857 -29.411   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      28.737 -65.556   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      31.857 -53.417   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      32.627 -25.410   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      25.697 -24.076   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      34.916 -62.147   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0      35.604 -71.739   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      29.834 -53.982   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0      30.317 -64.087   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0      27.237 -32.078   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0      38.787 -54.751   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0      34.276 -65.159   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      31.483 -59.055   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      27.409 -58.977   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      34.937 -58.752   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      25.304 -62.465   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      32.627 -36.079   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      32.627 -44.082   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      27.273 -66.032   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      32.627 -52.084   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      32.627 -28.077   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      31.857 -40.080   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      31.857 -48.083   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      31.857 -32.078   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      31.347 -66.111   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      31.857 -56.085   0.000  0.00  0.00           N+0
HETATM  104  O   UNK     0      35.574 -55.377   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      37.389 -69.757   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      30.979 -53.472   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      28.007 -62.753   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      27.237 -34.746   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      36.477 -53.417   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      22.191 -57.867   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      23.976 -55.885   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      21.735 -66.430   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      20.910 -63.893   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      27.237 -42.748   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      27.237 -40.080   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      27.237 -48.083   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      27.237 -50.750   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      36.477 -45.415   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      34.167 -44.082   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      34.167 -28.077   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      36.477 -29.411   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      36.885 -65.714   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      29.698 -61.037   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      34.937 -61.419   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      28.233 -61.513   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      27.989 -63.496   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0      34.167 -33.412   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      34.167 -41.414   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0      34.167 -49.416   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0      32.171 -68.648   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      31.483 -58.449   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      30.317 -37.413   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      30.317 -45.415   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      30.317 -29.411   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      29.882 -64.526   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      30.393 -52.941   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      31.857 -24.076   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      34.167 -25.410   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      26.271 -69.755   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      29.283 -70.396   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      27.457 -71.582   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      28.097 -68.569   0.000  0.00  0.00           O+0
HETATM  143  P   UNK     0      27.777 -70.076   0.000  0.00  0.00           P+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4    5    6                                                       
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    8   11                                                       
CONECT    8    7   30                                                       
CONECT    9    5   38                                                       
CONECT   10    6   38                                                       
CONECT   11    7   49                                                       
CONECT   12   21   40                                                       
CONECT   13   22   41                                                       
CONECT   14   23   42                                                       
CONECT   15   24   43                                                       
CONECT   16   25   44                                                       
CONECT   17   26   45                                                       
CONECT   18   27   46                                                       
CONECT   19   28   47                                                       
CONECT   20   29   48                                                       
CONECT   21   12   54                                                       
CONECT   22   13   55                                                       
CONECT   23   14   56                                                       
CONECT   24   15   57                                                       
CONECT   25   16   58                                                       
CONECT   26   17   59                                                       
CONECT   27   18   60                                                       
CONECT   28   19   61                                                       
CONECT   29   20   62                                                       
CONECT   30    8   82                                                       
CONECT   31   36   50                                                       
CONECT   32   38   39                                                       
CONECT   33   51   63                                                       
CONECT   34   52   64                                                       
CONECT   35   53  142                                                       
CONECT   36    1    2   31                                                  
CONECT   37    3   65  104                                                  
CONECT   38    9   10   32                                                  
CONECT   39   32   66   83                                                  
CONECT   40   12   74   89                                                  
CONECT   41   13   67   91                                                  
CONECT   42   14   68   90                                                  
CONECT   43   15   71   94                                                  
CONECT   44   16   75   92                                                  
CONECT   45   17   69   93                                                  
CONECT   46   18   70   96                                                  
CONECT   47   19   72   95                                                  
CONECT   48   20   73   97                                                  
CONECT   49   11   81   98                                                  
CONECT   50   31   76   99                                                  
CONECT   51   33   77  100                                                  
CONECT   52   34   78  101                                                  
CONECT   53   35   79  102                                                  
CONECT   54   21   84  105                                                  
CONECT   55   22   85  106                                                  
CONECT   56   23   86  107                                                  
CONECT   57   24   87  108                                                  
CONECT   58   25   88  109                                                  
CONECT   59   26  110  111                                                  
CONECT   60   27  112  113                                                  
CONECT   61   28  114  115                                                  
CONECT   62   29  116  117                                                  
CONECT   63   33  118  119                                                  
CONECT   64   34  120  121                                                  
CONECT   65   37   80  103                                                  
CONECT   66   39   89  122                                                  
CONECT   67   41   90  123                                                  
CONECT   68   42   92  124                                                  
CONECT   69   45   91  125                                                  
CONECT   70   46   93  126                                                  
CONECT   71   43  101  127                                                  
CONECT   72   47   99  128                                                  
CONECT   73   48  100  129                                                  
CONECT   74   40  102  130                                                  
CONECT   75   44  103  131                                                  
CONECT   76   50   94  132                                                  
CONECT   77   51   95  133                                                  
CONECT   78   52   98  134                                                  
CONECT   79   53   96  135                                                  
CONECT   80   65   97  136                                                  
CONECT   81   49  137  138                                                  
CONECT   82   30                                                            
CONECT   83   39                                                            
CONECT   84   54                                                            
CONECT   85   55                                                            
CONECT   86   56                                                            
CONECT   87   57                                                            
CONECT   88   58                                                            
CONECT   89   40   66                                                       
CONECT   90   42   67                                                       
CONECT   91   41   69                                                       
CONECT   92   44   68                                                       
CONECT   93   45   70                                                       
CONECT   94   43   76                                                       
CONECT   95   47   77                                                       
CONECT   96   46   79                                                       
CONECT   97   48   80                                                       
CONECT   98   49   78                                                       
CONECT   99   50   72                                                       
CONECT  100   51   73                                                       
CONECT  101   52   71                                                       
CONECT  102   53   74                                                       
CONECT  103   65   75                                                       
CONECT  104   37                                                            
CONECT  105   54                                                            
CONECT  106   55                                                            
CONECT  107   56                                                            
CONECT  108   57                                                            
CONECT  109   58                                                            
CONECT  110   59                                                            
CONECT  111   59                                                            
CONECT  112   60                                                            
CONECT  113   60                                                            
CONECT  114   61                                                            
CONECT  115   61                                                            
CONECT  116   62                                                            
CONECT  117   62                                                            
CONECT  118   63                                                            
CONECT  119   63                                                            
CONECT  120   64                                                            
CONECT  121   64                                                            
CONECT  122   66                                                            
CONECT  123   67                                                            
CONECT  124   68                                                            
CONECT  125   69                                                            
CONECT  126   70                                                            
CONECT  127   71                                                            
CONECT  128   72                                                            
CONECT  129   73                                                            
CONECT  130   74                                                            
CONECT  131   75                                                            
CONECT  132   76                                                            
CONECT  133   77                                                            
CONECT  134   78                                                            
CONECT  135   79                                                            
CONECT  136   80                                                            
CONECT  137   81                                                            
CONECT  138   81                                                            
CONECT  139  143                                                            
CONECT  140  143                                                            
CONECT  141  143                                                            
CONECT  142   35  143                                                       
CONECT  143  139  140  141  142                                             
MASTER        0    0    0    0    0    0    0    0  143    0  286    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₁H₁₂₅N₂₂O₃₉P

Average Mass

2061.9800 Da

Monoisotopic Mass

2060.82119 Da

IUPAC Name

6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(E)-{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

Traditional Name

CAS Registry Number

Not Available

SMILES

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)CC1=CC=CC=C1)C(C)O)C(\O)=N\C(CCC(O)=N)C(\O)=N\C(CC(O)=O)C(\O)=N\C(CCCCN)C(O)=O

InChI Identifier

InChI=1/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)

InChI Key

BECPQYXYKAMYBN-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.25	ChemAxon
pKa (Strongest Acidic)	1.23	ChemAxon
Physiological Charge	-10	ChemAxon
Hydrogen Acceptor Count	60	ChemAxon
Hydrogen Donor Count	37	ChemAxon
Polar Surface Area	1109.38 Å²	ChemAxon
Rotatable Bond Count	74	ChemAxon
Refractivity	534.75 m³·mol⁻¹	ChemAxon
Polarizability	203.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Casein

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Allahverdi M, Dadmehr M, Sharifmoghadam MR, Bahreini M: Encapsulation of Lactiplantibacillus plantarum probiotics through cross-linked chitosan and casein for improving their viability, antioxidant and detoxification. Int J Biol Macromol. 2024 Sep 19;280(Pt 2):135820. doi: 10.1016/j.ijbiomac.2024.135820. [PubMed:39306184 ]
Ma S, Ye A, Singh H, Acevedo-Fani A: Heat-induced interactions between microfluidized hemp protein particles and caseins or whey proteins. Food Chem. 2024 Sep 17;463(Pt 2):141290. doi: 10.1016/j.foodchem.2024.141290. [PubMed:39305665 ]
Yang Y, Chan Y, Wang Y, Guo H, Song L, Zhang H, Sun L, Cong R, Zhang H: Preliminary establishment of genetic transformation system for embryogenic callus of Acer truncatum 'Lihong'. Front Plant Sci. 2024 Sep 5;15:1419313. doi: 10.3389/fpls.2024.1419313. eCollection 2024. [PubMed:39301161 ]
Shaojin L, Jingying J, Baobao L, Yahui L, Hongjuan D, Ma Y, Xiaoyan C: Screening of mtr-miR156a from exosomes of dairy cow blood to milk and its regulatory effect on milk protein synthesis in BMECs. BMC Genomics. 2024 Sep 19;25(1):882. doi: 10.1186/s12864-024-10761-w. [PubMed:39300336 ]
Nishida S, Matovelo SA, Kajimoto T, Nakamura SI, Okada T: Involvement of sphingosine 1-phosphate signaling in insulin-like growth factor-II/mannose 6-phosphate receptor trafficking from endosome to the trans-Golgi network. Commun Biol. 2024 Sep 19;7(1):1182. doi: 10.1038/s42003-024-06828-9. [PubMed:39300315 ]

Showing NP-Card for Casein (NP0333871)

MOL for NP0333871 (Casein)

3D MOL for NP0333871 (Casein)

3D SDF for NP0333871 (Casein)

3D-SDF for NP0333871 (Casein)

PDB for NP0333871 (Casein)

3D PDB for NP0333871 (Casein)

SMILES for NP0333871 (Casein)

INCHI for NP0333871 (Casein)

Structure for NP0333871 (Casein)

3D Structure for NP0333871 (Casein)