MiMeDB: Showing metabocard for N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine (MMDBc0016506)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:09:04 UTC

Update Date

2022-08-31 06:41:06 UTC

Metabolite ID

MMDBc0016506

Metabolite Identification

Common Name

N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine

Description

N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine, also known as mey-mey-la or (N-me)tyr-(N-me)tyr-leu-ala, 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. Based on a literature review very few articles have been published on N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109092D          

 44 45  0  0  1  0            999 V2000
   -3.1895   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5855    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3480    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  1  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  1  0  0  0  0
 30  4  1  0  0  0  0
 24 30  1  1  0  0  0
 31 18  1  0  0  0  0
 31 26  2  0  0  0  0
 23 32  1  1  0  0  0
 32 27  2  0  0  0  0
 33  5  1  0  0  0  0
 25 33  1  1  0  0  0
 33 28  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 26 36  1  4  0  0  0
 27 37  1  4  0  0  0
 38 28  2  0  0  0  0
 39 29  2  0  0  0  0
 40 29  1  0  0  0  0
 18 41  1  6  0  0  0
 23 42  1  1  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
M  END


  Mrv1652305152109092D          

 44 45  0  0  1  0            999 V2000
   -3.1895   -0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -1.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5855    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    0.6336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3480    2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9520   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520   -2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1895   -2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -2.2243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  1  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 22 12  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 18  1  0  0  0  0
 30  4  1  0  0  0  0
 24 30  1  1  0  0  0
 31 18  1  0  0  0  0
 31 26  2  0  0  0  0
 23 32  1  1  0  0  0
 32 27  2  0  0  0  0
 33  5  1  0  0  0  0
 25 33  1  1  0  0  0
 33 28  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 26 36  1  4  0  0  0
 27 37  1  4  0  0  0
 38 28  2  0  0  0  0
 39 29  2  0  0  0  0
 40 29  1  0  0  0  0
 18 41  1  6  0  0  0
 23 42  1  1  0  0  0
 24 43  1  1  0  0  0
 25 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016506

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N(C)C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40N4O7/c1-17(2)14-23(26(36)31-18(3)29(39)40)32-27(37)25(16-20-8-12-22(35)13-9-20)33(5)28(38)24(30-4)15-19-6-10-21(34)11-7-19/h6-13,17-18,23-25,30,34-35H,14-16H2,1-5H3,(H,31,36)(H,32,37)(H,39,40)/t18-,23-,24-,25-/m0/s1

> <INCHI_KEY>
RMTBEJIJFWZNPI-MGKKLRQFSA-N

> <FORMULA>
C29H40N4O7

> <MOLECULAR_WEIGHT>
556.66

> <EXACT_MASS>
556.289699644

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.14044365819133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-[(2S)-3-(4-hydroxyphenyl)-N-methyl-2-(methylamino)propanamido]propylidene]amino}-4-methylpentylidene]amino}propanoic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.2849153190145015

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.163360526086693

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3936743577580284

> <JCHEM_PKA_STRONGEST_BASIC>
8.559038853680038

> <JCHEM_POLAR_SURFACE_AREA>
175.28

> <JCHEM_REFRACTIVITY>
149.97760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-[(2S)-3-(4-hydroxyphenyl)-N-methyl-2-(methylamino)propanamido]propylidene]amino}-4-methylpentylidene]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -5.954  -1.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.264  -0.151   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -2.818   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.826   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.976   2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.596   5.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.596   7.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.414   6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.414   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.136   5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.136   7.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.954   6.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.954   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.954   1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.286   6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.724  -0.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.644  -2.818   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.826   6.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.644   5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.906   6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.724   5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.414   1.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.516   5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.644  -0.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.104   2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.976   5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.414  -4.152   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.286   3.850   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -4.414  -1.485   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -3.644   2.516   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.206   3.850   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.446   6.517   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -8.264   5.184   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.104  -0.151   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.334   1.183   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.206   6.517   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.644  -5.486   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.954  -4.152   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      -2.874  -4.152   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.184  -0.151   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.746   6.517   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.874   3.850   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   30                                                            
CONECT    5   33                                                            
CONECT    6   10   19                                                       
CONECT    7   11   19                                                       
CONECT    8   12   20                                                       
CONECT    9   13   20                                                       
CONECT   10    6   21                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22                                                       
CONECT   13    9   22                                                       
CONECT   14   17   23                                                       
CONECT   15   19   24                                                       
CONECT   16   20   25                                                       
CONECT   17    1    2   14                                                  
CONECT   18    3   29   31   41                                             
CONECT   19    6    7   15                                                  
CONECT   20    8    9   16                                                  
CONECT   21   10   11   34                                                  
CONECT   22   12   13   35                                                  
CONECT   23   14   26   32   42                                             
CONECT   24   15   28   30   43                                             
CONECT   25   16   27   33   44                                             
CONECT   26   23   31   36                                                  
CONECT   27   25   32   37                                                  
CONECT   28   24   33   38                                                  
CONECT   29   18   39   40                                                  
CONECT   30    4   24                                                       
CONECT   31   18   26                                                       
CONECT   32   23   27                                                       
CONECT   33    5   25   28                                                  
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   28                                                            
CONECT   39   29                                                            
CONECT   40   29                                                            
CONECT   41   18                                                            
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

Synonyms

Value	Source
MeY-mey-la	MeSH
(N-Me)tyr-(N-me)tyr-leu-ala	MeSH

Molecular Formula

C₂₉H₄₀N₄O₇

Average Mass

556.66

Monoisotopic Mass

556.289699644

IUPAC Name

(2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-[(2S)-3-(4-hydroxyphenyl)-N-methyl-2-(methylamino)propanamido]propylidene]amino}-4-methylpentylidene]amino}propanoic acid

Traditional Name

(2S)-2-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-2-[(2S)-3-(4-hydroxyphenyl)-N-methyl-2-(methylamino)propanamido]propylidene]amino}-4-methylpentylidene]amino}propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N(C)C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC)C(O)=O

InChI Identifier

InChI=1S/C29H40N4O7/c1-17(2)14-23(26(36)31-18(3)29(39)40)32-27(37)25(16-20-8-12-22(35)13-9-20)33(5)28(38)24(30-4)15-19-6-10-21(34)11-7-19/h6-13,17-18,23-25,30,34-35H,14-16H2,1-5H3,(H,31,36)(H,32,37)(H,39,40)/t18-,23-,24-,25-/m0/s1

InChI Key

RMTBEJIJFWZNPI-MGKKLRQFSA-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Secondary aliphatic amine
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary amine
Amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	2.31	ALOGPS
logP	1.28	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.28 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	149.98 m³·mol⁻¹	ChemAxon
Polarizability	59.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8545920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10370475

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for N-methyltyrosyl-N-methyltyrosyl-leucyl-alanine (MMDBc0016506)

MOL for #<Metabolite:0x00007feca71d6fc8>

3D MOL for #<Metabolite:0x00007feca71d6fc8>

3D SDF for #<Metabolite:0x00007feca71d6fc8>

3D-SDF for #<Metabolite:0x00007feca71d6fc8>

PDB for #<Metabolite:0x00007feca71d6fc8>

3D PDB for #<Metabolite:0x00007feca71d6fc8>

SMILES for #<Metabolite:0x00007feca71d6fc8>

INCHI for #<Metabolite:0x00007feca71d6fc8>

Structure for #<Metabolite:0x00007feca71d6fc8>

3D Structure for #<Metabolite:0x00007feca71d6fc8>