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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-04 20:22:14 UTC

Update Date

2021-09-14 15:44:18 UTC

HMDB ID

HMDB0059787

Secondary Accession Numbers

HMDB59787

Metabolite Identification

Common Name

Casomorphin

Description

Casomorphin is a 7-residue opiod peptide (Tyr-Pro-Phe-Pro-Gly-Pro-Ile) peptide derived from the milk protein casein. Casein is one of the major proteins in the milk of all mammals including cows, goats, and humans. It has been reported that urine samples from people with autism, celiac disease and schizophrenia contain high amounts of the casomorphin peptide. These peptides could also be elevated in other disorders such as chronic fatigue, fibromyalgia, and depression based on anecdotal reports of symptom remission after exclusion of wheat and dairy. The scientific evidence for this diet and its effects is still disputed.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 03041314312D          

 62 65  0  0  0  0            999 V2000
   -4.1332   -1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420    6.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4795    5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0045    7.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4170    6.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1795    7.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6465    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 25  2  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 27 11  2  0  0  0  0
 27 12  1  0  0  0  0
 27 24  1  0  0  0  0
 28 15  2  0  0  0  0
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 61 44  2  0  0  0  0
 62 44  1  0  0  0  0
M  END

HMDB0059787
     RDKit          3D
Casomorphin
123126  0  0  0  0  0  0  0  0999 V2000
   10.6958   -2.5653   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623   -1.4160   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039   -0.4276   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    0.1083   -3.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2472    0.7324   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761    0.2770    0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.8801    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.1120    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    0.2030    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    1.1260    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    0.6349    4.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.0492    3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.1967    2.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    0.3203    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    0.4451    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.3088    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.0647    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -2.0423    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -3.4076    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -3.6230    2.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -4.4344    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.5821    0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    1.4065    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    2.0630    1.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8804    1.1857   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3138    0.2408    3.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969   -1.0605    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -1.8472    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -1.2995    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    0.4105   -1.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.2107   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -0.7264   -2.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    0.8699   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    2.3832   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1025    2.8480   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    1.7160   -2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8705   -0.6314   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2124    0.4237    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3397    1.2263   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.2653   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    1.8344   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    1.4247   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2028    1.9106   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118    1.5627    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208   -2.3818   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552   -2.8029   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -3.4735   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4350   -0.8927   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -1.7957   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -0.8857   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.1759   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1501   -0.0467   -3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   -0.4186   -4.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650    1.4365   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.4558   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -0.7779    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650    1.0506    3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1792    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.1213    5.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    1.4625    5.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.5893    4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.0424    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    1.0425    2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9201   -0.9913    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -1.6617    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -2.0388    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -4.3234   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676    3.0717    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    2.8772   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.9755   -3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    2.1585   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.2028    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229    1.3343    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0157    1.7983    2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8062    0.9006    4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040   -1.4445    3.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3443   -2.8692    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -1.9640    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62123  1  0
M  END


  Mrv0541 03041314312D          

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M  END
> <DATABASE_ID>
HMDB0059787

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(N=C(O)C1CCCN1C(=O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)

> <INCHI_KEY>
ADBHAJDGVKLXHK-UHFFFAOYSA-N

> <FORMULA>
C44H61N7O11

> <MOLECULAR_WEIGHT>
863.9954

> <EXACT_MASS>
863.442905829

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
91.82313760708473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2-({2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-5-{2-[(1-carboxy-2-methylbutyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-5-oxopentanoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
2.274233671392557

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9614339177602087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3625072366592788

> <JCHEM_PKA_STRONGEST_BASIC>
8.030718961152067

> <JCHEM_POLAR_SURFACE_AREA>
291.8299999999999

> <JCHEM_REFRACTIVITY>
226.3482000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-({2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-5-{2-[(1-carboxy-2-methylbutyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059787
     RDKit          3D
Casomorphin
123126  0  0  0  0  0  0  0  0999 V2000
   10.6958   -2.5653   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623   -1.4160   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039   -0.4276   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    0.1083   -3.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2472    0.7324   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761    0.2770    0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.8801    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.1120    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    0.2030    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    1.1260    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    0.6349    4.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.0492    3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.1967    2.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    0.3203    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    0.4451    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.3088    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.0647    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -2.0423    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -3.4076    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7219    1.4065    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    2.0630    1.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.7497   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-13         0                                  
HETATM    1  C   UNK     0      -7.715  -3.628   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.518  12.469   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.828  11.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.728  -2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.191  -2.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.208  13.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.978  12.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.668  13.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.070   3.364   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.140   1.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.208  11.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.898  12.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.215   4.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.806   0.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.493   5.824   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.047   8.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.999   5.503   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.554   8.113   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.828   5.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.598   4.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.737   4.134   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.820   2.972   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.490   7.609   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.898   9.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.288  11.136   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.698  -1.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.668  11.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.017   7.288   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.029   6.648   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.520   6.464   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.288   5.801   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.668   8.468   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.588   5.801   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.662   1.727   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.138   4.467   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -13.518   9.802   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.174  -0.378   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.208   8.468   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.358   7.134   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.156   1.406   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.288   8.468   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.026   6.784   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.518   4.467   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.143   0.766   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.044   4.999   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0     -13.518   7.134   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      -8.898   7.134   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0     -11.978   9.802   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0     -11.680  -0.058   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      -5.057   5.640   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0     -14.288   3.133   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0       4.536   6.328   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -18.908   5.801   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -18.908   3.133   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -11.978   7.134   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.588   8.468   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -11.125   2.551   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -15.828   8.468   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.502   8.249   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -11.978   4.467   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.619   2.231   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.637   0.446   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   25                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5    1   26                                                       
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   12                                                       
CONECT    9   13   21                                                       
CONECT   10   14   22                                                       
CONECT   11    7   27                                                       
CONECT   12    8   27                                                       
CONECT   13    9   33                                                       
CONECT   14   10   34                                                       
CONECT   15   17   28                                                       
CONECT   16   18   28                                                       
CONECT   17   15   29                                                       
CONECT   18   16   29                                                       
CONECT   19   20   31                                                       
CONECT   20   19   35                                                       
CONECT   21    9   50                                                       
CONECT   22   10   51                                                       
CONECT   23   28   30                                                       
CONECT   24   27   32                                                       
CONECT   25    2    3   36                                                  
CONECT   26    4    5   37                                                  
CONECT   27   11   12   24                                                  
CONECT   28   15   16   23                                                  
CONECT   29   17   18   52                                                  
CONECT   30   23   42   45                                                  
CONECT   31   19   43   46                                                  
CONECT   32   24   38   47                                                  
CONECT   33   13   39   50                                                  
CONECT   34   14   40   51                                                  
CONECT   35   20   53   54                                                  
CONECT   36   25   41   48                                                  
CONECT   37   26   44   49                                                  
CONECT   38   32   48   55                                                  
CONECT   39   33   47   56                                                  
CONECT   40   34   49   57                                                  
CONECT   41   36   46   58                                                  
CONECT   42   30   50   59                                                  
CONECT   43   31   51   60                                                  
CONECT   44   37   61   62                                                  
CONECT   45   30                                                            
CONECT   46   31   41                                                       
CONECT   47   32   39                                                       
CONECT   48   36   38                                                       
CONECT   49   37   40                                                       
CONECT   50   21   33   42                                                  
CONECT   51   22   34   43                                                  
CONECT   52   29                                                            
CONECT   53   35                                                            
CONECT   54   35                                                            
CONECT   55   38                                                            
CONECT   56   39                                                            
CONECT   57   40                                                            
CONECT   58   41                                                            
CONECT   59   42                                                            
CONECT   60   43                                                            
CONECT   61   44                                                            
CONECT   62   44                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

COMPND    HMDB0059787
HETATM    1  C1  UNL     1      10.696  -2.565  -2.273  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.462  -1.416  -1.348  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.504  -0.428  -1.976  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.053   0.108  -3.269  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.247   0.732  -1.010  1.00  0.00           C  
HETATM    6  N1  UNL     1       8.676   0.277   0.219  1.00  0.00           N  
HETATM    7  C6  UNL     1       7.806   0.880   0.934  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.284   2.112   0.589  1.00  0.00           O  
HETATM    9  C7  UNL     1       7.361   0.203   2.178  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.713   1.126   3.348  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.823   0.635   4.436  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.625   0.049   3.718  1.00  0.00           C  
HETATM   13  N2  UNL     1       5.903   0.197   2.306  1.00  0.00           N  
HETATM   14  C11 UNL     1       4.936   0.320   1.286  1.00  0.00           C  
HETATM   15  O2  UNL     1       5.294   0.445   0.055  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.497   0.309   1.625  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.041  -1.065   2.105  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.306  -2.042   0.984  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.899  -3.408   1.334  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.390  -3.623   2.466  1.00  0.00           O  
HETATM   21  O4  UNL     1       3.077  -4.434   0.426  1.00  0.00           O  
HETATM   22  N3  UNL     1       2.690   0.582   0.443  1.00  0.00           N  
HETATM   23  C16 UNL     1       1.722   1.406   0.458  1.00  0.00           C  
HETATM   24  O5  UNL     1       1.440   2.063   1.665  1.00  0.00           O  
HETATM   25  C17 UNL     1       0.845   1.750  -0.687  1.00  0.00           C  
HETATM   26  N4  UNL     1      -0.511   1.435  -0.393  1.00  0.00           N  
HETATM   27  C18 UNL     1      -1.563   1.655  -1.039  1.00  0.00           C  
HETATM   28  O6  UNL     1      -1.527   2.307  -2.258  1.00  0.00           O  
HETATM   29  C19 UNL     1      -2.880   1.186  -0.445  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.545   0.541   0.855  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.640   0.008   1.642  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.293   0.775   2.568  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.314   0.241   3.311  1.00  0.00           C  
HETATM   34  C24 UNL     1      -5.697  -1.060   3.144  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.060  -1.847   2.225  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.036  -1.300   1.483  1.00  0.00           C  
HETATM   37  N5  UNL     1      -3.580   0.411  -1.375  1.00  0.00           N  
HETATM   38  C27 UNL     1      -4.726   0.211  -1.749  1.00  0.00           C  
HETATM   39  O7  UNL     1      -4.935  -0.726  -2.785  1.00  0.00           O  
HETATM   40  C28 UNL     1      -5.936   0.870  -1.206  1.00  0.00           C  
HETATM   41  C29 UNL     1      -5.799   2.383  -1.229  1.00  0.00           C  
HETATM   42  C30 UNL     1      -7.102   2.848  -1.829  1.00  0.00           C  
HETATM   43  C31 UNL     1      -7.418   1.716  -2.815  1.00  0.00           C  
HETATM   44  N6  UNL     1      -7.114   0.547  -1.958  1.00  0.00           N  
HETATM   45  C32 UNL     1      -7.871  -0.631  -1.958  1.00  0.00           C  
HETATM   46  O8  UNL     1      -8.861  -0.681  -2.786  1.00  0.00           O  
HETATM   47  C33 UNL     1      -7.651  -1.821  -1.110  1.00  0.00           C  
HETATM   48  N7  UNL     1      -8.370  -2.972  -1.666  1.00  0.00           N  
HETATM   49  C34 UNL     1      -8.081  -1.618   0.333  1.00  0.00           C  
HETATM   50  C35 UNL     1      -9.515  -1.292   0.470  1.00  0.00           C  
HETATM   51  C36 UNL     1     -10.517  -2.225   0.606  1.00  0.00           C  
HETATM   52  C37 UNL     1     -11.849  -1.848   0.739  1.00  0.00           C  
HETATM   53  C38 UNL     1     -12.209  -0.522   0.738  1.00  0.00           C  
HETATM   54  O9  UNL     1     -13.555  -0.133   0.872  1.00  0.00           O  
HETATM   55  C39 UNL     1     -11.212   0.424   0.602  1.00  0.00           C  
HETATM   56  C40 UNL     1      -9.902   0.030   0.473  1.00  0.00           C  
HETATM   57  C41 UNL     1       1.340   1.226  -2.000  1.00  0.00           C  
HETATM   58  C42 UNL     1       1.469  -0.265  -2.055  1.00  0.00           C  
HETATM   59  C43 UNL     1       2.706   1.834  -2.300  1.00  0.00           C  
HETATM   60  C44 UNL     1      10.526   1.425  -0.688  1.00  0.00           C  
HETATM   61  O10 UNL     1      11.203   1.911  -1.631  1.00  0.00           O  
HETATM   62  O11 UNL     1      11.012   1.563   0.601  1.00  0.00           O  
HETATM   63  H1  UNL     1      11.521  -2.382  -2.989  1.00  0.00           H  
HETATM   64  H2  UNL     1       9.755  -2.803  -2.834  1.00  0.00           H  
HETATM   65  H3  UNL     1      10.960  -3.474  -1.689  1.00  0.00           H  
HETATM   66  H4  UNL     1      11.435  -0.893  -1.214  1.00  0.00           H  
HETATM   67  H5  UNL     1      10.083  -1.796  -0.394  1.00  0.00           H  
HETATM   68  H6  UNL     1       8.517  -0.886  -2.190  1.00  0.00           H  
HETATM   69  H7  UNL     1       9.766   1.176  -3.328  1.00  0.00           H  
HETATM   70  H8  UNL     1      11.150  -0.047  -3.272  1.00  0.00           H  
HETATM   71  H9  UNL     1       9.563  -0.419  -4.128  1.00  0.00           H  
HETATM   72  H10 UNL     1       8.565   1.436  -1.503  1.00  0.00           H  
HETATM   73  H11 UNL     1       7.208   2.456  -0.372  1.00  0.00           H  
HETATM   74  H12 UNL     1       7.811  -0.778   2.316  1.00  0.00           H  
HETATM   75  H13 UNL     1       8.765   1.051   3.620  1.00  0.00           H  
HETATM   76  H14 UNL     1       7.421   2.179   3.087  1.00  0.00           H  
HETATM   77  H15 UNL     1       7.337  -0.121   5.045  1.00  0.00           H  
HETATM   78  H16 UNL     1       6.504   1.463   5.126  1.00  0.00           H  
HETATM   79  H17 UNL     1       4.713   0.589   4.027  1.00  0.00           H  
HETATM   80  H18 UNL     1       5.589  -1.042   4.002  1.00  0.00           H  
HETATM   81  H19 UNL     1       3.332   1.042   2.425  1.00  0.00           H  
HETATM   82  H20 UNL     1       3.444  -1.354   3.070  1.00  0.00           H  
HETATM   83  H21 UNL     1       1.920  -0.991   2.175  1.00  0.00           H  
HETATM   84  H22 UNL     1       2.877  -1.662   0.058  1.00  0.00           H  
HETATM   85  H23 UNL     1       4.426  -2.039   0.839  1.00  0.00           H  
HETATM   86  H24 UNL     1       3.732  -4.323  -0.332  1.00  0.00           H  
HETATM   87  H25 UNL     1       1.368   3.072   1.721  1.00  0.00           H  
HETATM   88  H26 UNL     1       0.896   2.877  -0.773  1.00  0.00           H  
HETATM   89  H27 UNL     1      -1.971   1.975  -3.098  1.00  0.00           H  
HETATM   90  H28 UNL     1      -3.417   2.158  -0.248  1.00  0.00           H  
HETATM   91  H29 UNL     1      -1.727  -0.203   0.662  1.00  0.00           H  
HETATM   92  H30 UNL     1      -2.023   1.334   1.472  1.00  0.00           H  
HETATM   93  H31 UNL     1      -4.016   1.798   2.721  1.00  0.00           H  
HETATM   94  H32 UNL     1      -5.806   0.901   4.043  1.00  0.00           H  
HETATM   95  H33 UNL     1      -6.504  -1.445   3.747  1.00  0.00           H  
HETATM   96  H34 UNL     1      -5.344  -2.869   2.077  1.00  0.00           H  
HETATM   97  H35 UNL     1      -3.555  -1.964   0.761  1.00  0.00           H  
HETATM   98  H36 UNL     1      -4.315  -1.512  -2.919  1.00  0.00           H  
HETATM   99  H37 UNL     1      -6.085   0.614  -0.133  1.00  0.00           H  
HETATM  100  H38 UNL     1      -5.005   2.713  -1.934  1.00  0.00           H  
HETATM  101  H39 UNL     1      -5.682   2.807  -0.205  1.00  0.00           H  
HETATM  102  H40 UNL     1      -7.020   3.827  -2.346  1.00  0.00           H  
HETATM  103  H41 UNL     1      -7.937   2.836  -1.095  1.00  0.00           H  
HETATM  104  H42 UNL     1      -8.460   1.723  -3.135  1.00  0.00           H  
HETATM  105  H43 UNL     1      -6.749   1.772  -3.673  1.00  0.00           H  
HETATM  106  H44 UNL     1      -6.585  -2.076  -1.116  1.00  0.00           H  
HETATM  107  H45 UNL     1      -7.879  -3.865  -1.437  1.00  0.00           H  
HETATM  108  H46 UNL     1      -8.517  -2.854  -2.695  1.00  0.00           H  
HETATM  109  H47 UNL     1      -7.951  -2.611   0.860  1.00  0.00           H  
HETATM  110  H48 UNL     1      -7.482  -0.914   0.899  1.00  0.00           H  
HETATM  111  H49 UNL     1     -10.261  -3.271   0.610  1.00  0.00           H  
HETATM  112  H50 UNL     1     -12.607  -2.617   0.843  1.00  0.00           H  
HETATM  113  H51 UNL     1     -14.056  -0.044  -0.002  1.00  0.00           H  
HETATM  114  H52 UNL     1     -11.500   1.473   0.602  1.00  0.00           H  
HETATM  115  H53 UNL     1      -9.174   0.848   0.369  1.00  0.00           H  
HETATM  116  H54 UNL     1       0.625   1.561  -2.779  1.00  0.00           H  
HETATM  117  H55 UNL     1       2.500  -0.624  -2.195  1.00  0.00           H  
HETATM  118  H56 UNL     1       1.030  -0.650  -1.088  1.00  0.00           H  
HETATM  119  H57 UNL     1       0.840  -0.678  -2.892  1.00  0.00           H  
HETATM  120  H58 UNL     1       2.556   2.799  -2.803  1.00  0.00           H  
HETATM  121  H59 UNL     1       3.329   1.937  -1.393  1.00  0.00           H  
HETATM  122  H60 UNL     1       3.285   1.190  -3.005  1.00  0.00           H  
HETATM  123  H61 UNL     1      11.527   0.781   1.032  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4    5   68
CONECT    4   69   70   71
CONECT    5    6   60   72
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   73
CONECT    9   10   13   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   22   81
CONECT   17   18   82   83
CONECT   18   19   84   85
CONECT   19   20   20   21
CONECT   21   86
CONECT   22   23   23
CONECT   23   24   25
CONECT   24   87
CONECT   25   26   57   88
CONECT   26   27   27
CONECT   27   28   29
CONECT   28   89
CONECT   29   30   37   90
CONECT   30   31   91   92
CONECT   31   32   32   36
CONECT   32   33   93
CONECT   33   34   34   94
CONECT   34   35   95
CONECT   35   36   36   96
CONECT   36   97
CONECT   37   38   38
CONECT   38   39   40
CONECT   39   98
CONECT   40   41   44   99
CONECT   41   42  100  101
CONECT   42   43  102  103
CONECT   43   44  104  105
CONECT   44   45
CONECT   45   46   46   47
CONECT   47   48   49  106
CONECT   48  107  108
CONECT   49   50  109  110
CONECT   50   51   51   56
CONECT   51   52  111
CONECT   52   53   53  112
CONECT   53   54   55
CONECT   54  113
CONECT   55   56   56  114
CONECT   56  115
CONECT   57   58   59  116
CONECT   58  117  118  119
CONECT   59  120  121  122
CONECT   60   61   61   62
CONECT   62  123
END

HMDB0059787
     RDKit          3D
Casomorphin
123126  0  0  0  0  0  0  0  0999 V2000
   10.6958   -2.5653   -2.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4623   -1.4160   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039   -0.4276   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    0.1083   -3.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2472    0.7324   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761    0.2770    0.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.8801    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.1120    0.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3610    0.2030    2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    1.1260    3.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    0.6349    4.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.0492    3.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    0.1967    2.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    0.3203    1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    0.4451    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    0.3088    1.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.0647    2.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -2.0423    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -3.4076    1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -3.6230    2.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775   -4.4344    0.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.5821    0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219    1.4065    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    2.0630    1.6646 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455    1.7497   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    1.4348   -0.3934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    1.6547   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    2.3067   -2.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8804    1.1857   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.5412    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    0.0078    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.7754    2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3138    0.2408    3.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969   -1.0605    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602   -1.8472    2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0360   -1.2995    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798    0.4105   -1.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    0.2107   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -0.7264   -2.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9363    0.8699   -1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7990    2.3832   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1025    2.8480   -1.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184    1.7160   -2.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1139    0.5472   -1.9583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8705   -0.6314   -1.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8610   -0.6812   -2.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6506   -1.8214   -1.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3698   -2.9723   -1.6664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0808   -1.6175    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5149   -1.2921    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5167   -2.2255    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8493   -1.8481    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2094   -0.5218    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5550   -0.1330    0.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2124    0.4237    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9025    0.0297    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    1.2263   -1.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.2653   -2.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058    1.8344   -2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5256    1.4247   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2028    1.9106   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0118    1.5627    0.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208   -2.3818   -2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552   -2.8029   -2.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -3.4735   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4350   -0.8927   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -1.7957   -0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5172   -0.8857   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.1759   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1501   -0.0467   -3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5629   -0.4186   -4.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5650    1.4365   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.4558   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7650    1.0506    3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1792    3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3367   -0.1213    5.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044    1.4625    5.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.5893    4.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -1.0424    4.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9373    2.8355   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4598    1.7233   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    1.7724   -3.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852   -2.0755   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8788   -3.8647   -1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -2.8538   -2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9510   -2.6115    0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4817   -0.9136    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2609   -3.2711    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6074   -2.6175    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0563   -0.0441   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5001    1.4730    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1738    0.8476    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.5612   -2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.6241   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -0.6499   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401   -0.6777   -2.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    2.7990   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.9372   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2853    1.1896   -3.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5274    0.7814    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₆₁N₇O₁₁

Average Molecular Weight

863.9954

Monoisotopic Molecular Weight

863.442905829

IUPAC Name

4-{[2-({2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-methylbutylidene]amino}-5-{2-[(1-carboxy-2-methylbutyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-5-oxopentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C1CCCN1C(=O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)

InChI Key

ADBHAJDGVKLXHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Valine or derivatives
Proline or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Amino acid
Azacycle
Organoheterocyclic compound
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059787)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	0.92	ALOGPS
logP	2.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	291.83 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	226.35 m³·mol⁻¹	ChemAxon
Polarizability	91.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	276.808	30932474
DeepCCS	[M-H]-	275.105	30932474
DeepCCS	[M-2H]-	309.138	30932474
DeepCCS	[M+Na]+	282.965	30932474
AllCCS	[M+H]+	283.5	32859911
AllCCS	[M+H-H2O]+	283.9	32859911
AllCCS	[M+NH4]+	283.2	32859911
AllCCS	[M+Na]+	283.0	32859911
AllCCS	[M-H]-	247.4	32859911
AllCCS	[M+Na-2H]-	252.8	32859911
AllCCS	[M+HCOO]-	258.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Casomorphin	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O	5470.3	Standard polar	33892256
Casomorphin	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O	4706.0	Standard non polar	33892256
Casomorphin	CCC(C)C(N=C(O)C1CCCN1C(=O)C(CCC(O)=O)N=C(O)C(N=C(O)C(CC1=CC=CC=C1)N=C(O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(C)C)C(O)=O	6692.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 10V, Positive-QTOF	splash10-0532-1413301090-994f2e61857c8fa7ffce	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 20V, Positive-QTOF	splash10-001i-4935302010-15079e2862cdf972ce3c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 40V, Positive-QTOF	splash10-05v0-7954100000-ef863a5abaa142e25a20	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 10V, Negative-QTOF	splash10-03dl-0000100190-9c72af69abc4db1c62a0	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 20V, Negative-QTOF	splash10-001l-0363233390-2a8b47aaa88c7b0c1d6e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 40V, Negative-QTOF	splash10-003r-4791200430-3ad8112b73de34f5d3c8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 10V, Negative-QTOF	splash10-03e9-0500001790-81f32559bfadaab13e27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 20V, Negative-QTOF	splash10-07d0-1310125950-39e9b4ff360ac78e7b3d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 40V, Negative-QTOF	splash10-00lu-5922406500-fb3c5df64e6e09642c50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 10V, Positive-QTOF	splash10-02ti-0201001590-fa856f712d3a556879c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 20V, Positive-QTOF	splash10-003r-5942114560-6398bbf21ab12a29b350	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Casomorphin 40V, Positive-QTOF	splash10-066r-3964028010-6fc8940fafa0254b3cfb	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Casomorphin

METLIN ID

Not Available

PubChem Compound

4424653

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Casomorphin (HMDB0059787)

MOL for HMDB0059787 (Casomorphin)

3D MOL for HMDB0059787 (Casomorphin)

3D SDF for HMDB0059787 (Casomorphin)

3D-SDF for HMDB0059787 (Casomorphin)

PDB for HMDB0059787 (Casomorphin)

3D PDB for HMDB0059787 (Casomorphin)

SMILES for HMDB0059787 (Casomorphin)

INCHI for HMDB0059787 (Casomorphin)

Structure for HMDB0059787 (Casomorphin)

3D Structure for HMDB0059787 (Casomorphin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra