MiMeDB: Showing metabocard for Andrimid (MMDBc0015560)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:21:53 UTC

Update Date

2022-08-31 06:39:29 UTC

Metabolite ID

MMDBc0015560

Metabolite Identification

Common Name

Andrimid

Description

Andrimid belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Andrimid is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108212D          

 45 46  0  0  1  0            999 V2000
   -7.2514    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    5.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    7.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9646    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    4.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    5.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    6.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    4.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    6.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    4.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    5.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    7.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    7.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    7.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  6  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 23 25  1  1  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 23  1  0  0  0  0
 20 28  1  1  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 24 29  1  6  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 21 31  1  4  0  0  0
 22 32  1  4  0  0  0
 33 25  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36  5  1  0  0  0  0
 37  6  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 12  1  0  0  0  0
 41 15  1  0  0  0  0
 18 42  1  1  0  0  0
 20 43  1  1  0  0  0
 23 44  1  6  0  0  0
 24 45  1  6  0  0  0
M  END


  Mrv1652305152108212D          

 45 46  0  0  1  0            999 V2000
   -7.2514    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    5.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    9.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    5.5178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5356    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    7.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9646    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    6.0027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3222    7.2402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    4.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    8.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    7.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341    4.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    5.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    6.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    4.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1080    6.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    4.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    5.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    7.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    7.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    6.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    7.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 17  2  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  6  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 23 25  1  1  0  0  0
 25 24  1  0  0  0  0
 26 18  1  0  0  0  0
 27 23  1  0  0  0  0
 20 28  1  1  0  0  0
 28 21  2  0  0  0  0
 29 22  2  0  0  0  0
 24 29  1  6  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 21 31  1  4  0  0  0
 22 32  1  4  0  0  0
 33 25  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36  5  1  0  0  0  0
 37  6  1  0  0  0  0
 38  7  1  0  0  0  0
 39  8  1  0  0  0  0
 40 12  1  0  0  0  0
 41 15  1  0  0  0  0
 18 42  1  1  0  0  0
 20 43  1  1  0  0  0
 23 44  1  6  0  0  0
 24 45  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015560

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=N[C@@]([H])(CC(O)=N[C@@]([H])(C(C)C)C(=O)[C@]1([H])C(=O)N=C(O)[C@@]1([H])C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,17-18,20,23-24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-7+,15-12+/t18-,20-,23+,24-/m0/s1

> <INCHI_KEY>
OHDXGZAYYBMHCY-QSUIEZAASA-N

> <FORMULA>
C27H33N3O5

> <MOLECULAR_WEIGHT>
479.577

> <EXACT_MASS>
479.242021175

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.706659278252815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-N-[(1S)-2-{[(2S)-1-[(3R,4S)-5-hydroxy-4-methyl-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]-3-methyl-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-1-phenylethyl]octa-2,4,6-trienimidic acid

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.584734162717794

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.000488243426645

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.244594989668009

> <JCHEM_PKA_STRONGEST_BASIC>
3.5888821318887496

> <JCHEM_POLAR_SURFACE_AREA>
131.91000000000003

> <JCHEM_REFRACTIVITY>
137.10090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-N-[(1S)-2-{[(2S)-1-[(3R,4S)-5-hydroxy-4-methyl-2-oxo-3,4-dihydropyrrol-3-yl]-3-methyl-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-1-phenylethyl]octa-2,4,6-trienimidic 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     -13.536  10.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.134  15.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802  15.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.512  10.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.202  11.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.869  10.435   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.535  11.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.201  10.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.867  18.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.200  17.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.533  17.365   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.868  11.205   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.200  15.825   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.533  15.825   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.868  12.745   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.533  12.745   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.468  15.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.048  10.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.867  15.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.867  13.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.534  13.515   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.199  13.515   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.802  11.205   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.468  13.515   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.802  12.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.572   8.835   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.556  10.300   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.200  12.745   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       1.134  12.745   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       3.032   8.835   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      -5.534  15.055   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.199  15.055   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.136  13.515   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.477   7.589   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.091  10.776   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0     -12.202  12.745   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0     -10.869   8.895   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -9.535  12.745   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -8.201   8.895   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.534  10.435   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -8.201  13.515   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.289  11.821   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.533  14.285   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.430  11.904   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.802  14.285   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5    1    6   36                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7   12   39                                                  
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15   40                                                  
CONECT   13   10   19                                                       
CONECT   14   11   19                                                       
CONECT   15   12   21   41                                                  
CONECT   16   20   22                                                       
CONECT   17    2    3   24                                                  
CONECT   18    4   23   26   42                                             
CONECT   19   13   14   20                                                  
CONECT   20   16   19   28   43                                             
CONECT   21   15   28   31                                                  
CONECT   22   16   29   32                                                  
CONECT   23   18   25   27   44                                             
CONECT   24   17   25   29   45                                             
CONECT   25   23   24   33                                                  
CONECT   26   18   30   34                                                  
CONECT   27   23   30   35                                                  
CONECT   28   20   21                                                       
CONECT   29   22   24                                                       
CONECT   30   26   27                                                       
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   25                                                            
CONECT   34   26                                                            
CONECT   35   27                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   18                                                            
CONECT   43   20                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₃N₃O₅

Average Mass

479.577

Monoisotopic Mass

479.242021175

IUPAC Name

(2E,4E,6E)-N-[(1S)-2-{[(2S)-1-[(3R,4S)-5-hydroxy-4-methyl-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]-3-methyl-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-1-phenylethyl]octa-2,4,6-trienimidic acid

Traditional Name

(2E,4E,6E)-N-[(1S)-2-{[(2S)-1-[(3R,4S)-5-hydroxy-4-methyl-2-oxo-3,4-dihydropyrrol-3-yl]-3-methyl-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}-1-phenylethyl]octa-2,4,6-trienimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(O)=N[C@@]([H])(CC(O)=N[C@@]([H])(C(C)C)C(=O)[C@]1([H])C(=O)N=C(O)[C@@]1([H])C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H33N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,17-18,20,23-24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-7+,15-12+/t18-,20-,23+,24-/m0/s1

InChI Key

OHDXGZAYYBMHCY-QSUIEZAASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Pyrrolidone
2-pyrrolidone
1,3-dicarbonyl compound
Benzenoid
Fatty acyl
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Carboxylic acid imide, n-unsubstituted
Secondary carboxylic acid amide
Carboxamide group
Ketone
Lactam
Azacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0022 g/L	ALOGPS
logP	4.05	ALOGPS
logP	4.58	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	3.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.91 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	137.1 m³·mol⁻¹	ChemAxon
Polarizability	51.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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	Proteobacteria	1	Human	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

552562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636857

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 Andrimid (MMDBc0015560)

MOL for #<Metabolite:0x00007f4701119370>

3D MOL for #<Metabolite:0x00007f4701119370>

3D SDF for #<Metabolite:0x00007f4701119370>

3D-SDF for #<Metabolite:0x00007f4701119370>

PDB for #<Metabolite:0x00007f4701119370>

3D PDB for #<Metabolite:0x00007f4701119370>

SMILES for #<Metabolite:0x00007f4701119370>

INCHI for #<Metabolite:0x00007f4701119370>

Structure for #<Metabolite:0x00007f4701119370>

3D Structure for #<Metabolite:0x00007f4701119370>