MiMeDB: Showing metabocard for Miyakamide A1 (MMDBc0003515)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:31:53 UTC

Update Date

2022-08-31 06:21:00 UTC

Metabolite ID

MMDBc0003515

Metabolite Identification

Common Name

Miyakamide A1

Description

Miyakamide A1 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Miyakamide A1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123312D          

 42 45  0  0  1  0            999 V2000
   -4.6703    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    1.0153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8124    0.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8124   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -2.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -0.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -0.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    0.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 18 17  2  0  0  0  0
 22  1  1  4  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26 15  2  0  0  0  0
 26 25  1  0  0  0  0
 27 16  2  0  0  0  0
 27 26  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 18  1  4  0  0  0
 32 30  2  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  2  0  0  0  0
 28 34  1  1  0  0  0
 35  2  1  0  0  0  0
 29 35  1  6  0  0  0
 35 31  1  0  0  0  0
 36 22  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  2  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 28 41  1  1  0  0  0
 29 42  1  6  0  0  0
M  END


  Mrv1652305142123312D          

 42 45  0  0  1  0            999 V2000
   -4.6703    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -3.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6335   -3.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9984   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6703   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3364   -1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    1.0153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8124    0.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8124   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414    0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -0.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -2.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    1.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    1.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -0.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0455   -0.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9558    0.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979    0.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 18 17  2  0  0  0  0
 22  1  1  4  0  0  0
 23 11  2  0  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26 15  2  0  0  0  0
 26 25  1  0  0  0  0
 27 16  2  0  0  0  0
 27 26  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 18  1  4  0  0  0
 32 30  2  0  0  0  0
 33 21  1  0  0  0  0
 33 27  1  0  0  0  0
 34 22  2  0  0  0  0
 28 34  1  1  0  0  0
 35  2  1  0  0  0  0
 29 35  1  6  0  0  0
 35 31  1  0  0  0  0
 36 22  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  2  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 28 41  1  1  0  0  0
 29 42  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003515

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(N=C(O)[C@]([H])(CC1=CC=CC=C1)N(C)C(=O)[C@]([H])(CC1=CC=CC=C1)N=C(C)O)=C(/[H])C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N4O3/c1-22(36)34-28(19-23-11-5-3-6-12-23)31(38)35(2)29(20-24-13-7-4-8-14-24)30(37)32-18-17-25-21-33-27-16-10-9-15-26(25)27/h3-18,21,28-29,33H,19-20H2,1-2H3,(H,32,37)(H,34,36)/b18-17-/t28-,29-/m0/s1

> <INCHI_KEY>
NNICSBNBJLZHOU-YFZMJDHMSA-N

> <FORMULA>
C31H32N4O3

> <MOLECULAR_WEIGHT>
508.622

> <EXACT_MASS>
508.247440906

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.06430886860609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.190760226969548

> <ALOGPS_LOGS>
-5.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.264066424296758

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3985784883130834

> <JCHEM_PKA_STRONGEST_BASIC>
5.6684616982738305

> <JCHEM_POLAR_SURFACE_AREA>
101.28

> <JCHEM_REFRACTIVITY>
149.6827

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0      -8.718   5.745   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.717   3.435   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.718  -3.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.050   6.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.384  -2.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.052  -2.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.383   5.745   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.716   5.745   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.165  -4.454   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.689  -5.919   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.384  -1.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.052  -1.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.383   4.205   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.716   4.205   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.134  -3.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.183  -6.239   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.618  -1.185   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.716  -0.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.718   1.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.050   1.895   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.864  -3.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.718   4.205   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.718  -0.415   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.050   3.435   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.618  -2.725   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.628  -3.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.152  -5.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.384   1.895   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.383   1.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.383  -0.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.051   1.125   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.050  -1.185   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       1.388  -5.095   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -7.384   3.435   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -4.717   1.895   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0     -10.052   3.435   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.717  -1.185   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -6.051  -0.415   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       1.952  -0.415   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.716   1.125   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.384   0.355   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.050   0.355   0.000  0.00  0.00           H+0
CONECT    1   22                                                            
CONECT    2   35                                                            
CONECT    3    5    6                                                       
CONECT    4    7    8                                                       
CONECT    5    3   11                                                       
CONECT    6    3   12                                                       
CONECT    7    4   13                                                       
CONECT    8    4   14                                                       
CONECT    9   10   15                                                       
CONECT   10    9   16                                                       
CONECT   11    5   23                                                       
CONECT   12    6   23                                                       
CONECT   13    7   24                                                       
CONECT   14    8   24                                                       
CONECT   15    9   26                                                       
CONECT   16   10   27                                                       
CONECT   17   18   25   39                                                  
CONECT   18   17   32   40                                                  
CONECT   19   23   28                                                       
CONECT   20   24   29                                                       
CONECT   21   25   33                                                       
CONECT   22    1   34   36                                                  
CONECT   23   11   12   19                                                  
CONECT   24   13   14   20                                                  
CONECT   25   17   21   26                                                  
CONECT   26   15   25   27                                                  
CONECT   27   16   26   33                                                  
CONECT   28   19   31   34   41                                             
CONECT   29   20   30   35   42                                             
CONECT   30   29   32   37                                                  
CONECT   31   28   35   38                                                  
CONECT   32   18   30                                                       
CONECT   33   21   27                                                       
CONECT   34   22   28                                                       
CONECT   35    2   29   31                                                  
CONECT   36   22                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   28                                                            
CONECT   42   29                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₃₂N₄O₃

Average Mass

508.622

Monoisotopic Mass

508.247440906

IUPAC Name

(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid

Traditional Name

(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-N-methyl-3-phenylpropanamido]-N-[(Z)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(N=C(O)[C@]([H])(CC1=CC=CC=C1)N(C)C(=O)[C@]([H])(CC1=CC=CC=C1)N=C(C)O)=C(/[H])C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C31H32N4O3/c1-22(36)34-28(19-23-11-5-3-6-12-23)31(38)35(2)29(20-24-13-7-4-8-14-24)30(37)32-18-17-25-21-33-27-16-10-9-15-26(25)27/h3-18,21,28-29,33H,19-20H2,1-2H3,(H,32,37)(H,34,36)/b18-17-/t28-,29-/m0/s1

InChI Key

NNICSBNBJLZHOU-YFZMJDHMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Indole or derivatives
Indole
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Substituted pyrrole
Tertiary carboxylic acid amide
Acetamide
Pyrrole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00064 g/L	ALOGPS
logP	4.7	ALOGPS
logP	4.19	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	5.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	149.68 m³·mol⁻¹	ChemAxon
Polarizability	56.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

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
Eukaryota/Fungi	Ascomycota	2	Human feces	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

C00015117

Chemspider ID

8293787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10118264

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 Miyakamide A1 (MMDBc0003515)

MOL for #<Metabolite:0x00007fecfd778138>

3D MOL for #<Metabolite:0x00007fecfd778138>

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3D PDB for #<Metabolite:0x00007fecfd778138>

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Structure for #<Metabolite:0x00007fecfd778138>

3D Structure for #<Metabolite:0x00007fecfd778138>