MiMeDB: Showing metabocard for Moiramide C (MMDBc0008161)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:05:30 UTC

Update Date

2022-08-31 06:28:11 UTC

Metabolite ID

MMDBc0008161

Metabolite Identification

Common Name

Moiramide C

Description

Moiramide C 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. Based on a literature review very few articles have been published on Moiramide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103052D          

 45 46  0  0  1  0            999 V2000
    6.5403    9.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    5.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    6.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    9.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    9.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    8.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    8.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    7.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    7.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    3.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8691    5.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    6.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9732    6.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    6.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    5.6661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8489    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    4.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1662    7.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    6.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    2.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    6.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    5.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    4.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    4.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    4.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    8.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   10.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    9.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    7.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    6.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    8.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    5.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    5.0530    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 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  6  0  0  0
 27 26  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
 23 29  1  1  0  0  0
 30 25  2  0  0  0  0
 30 26  1  0  0  0  0
 21 31  1  4  0  0  0
 22 32  1  4  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 35 26  2  0  0  0  0
 27 36  1  1  0  0  0
 37  5  1  0  0  0  0
 38  6  1  0  0  0  0
 39  7  1  0  0  0  0
 40  8  1  0  0  0  0
 41 12  1  0  0  0  0
 42 15  1  0  0  0  0
 18 43  1  1  0  0  0
 20 44  1  1  0  0  0
 23 45  1  1  0  0  0
M  END


  Mrv1652305152103052D          

 45 46  0  0  1  0            999 V2000
    6.5403    9.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    5.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657    6.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    9.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    9.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6293    8.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    8.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790    4.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310    4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322    7.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761    5.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    7.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    6.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    3.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8691    5.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6142    6.5492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9732    6.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    6.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    5.6661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8489    4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884    2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    4.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1662    7.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518    6.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    2.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    6.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    5.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419    4.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    2.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    4.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530    4.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432    8.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   10.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    9.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912    7.8739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5871    6.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    8.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501    3.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    5.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    5.0530    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 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  6  0  0  0
 27 26  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
 23 29  1  1  0  0  0
 30 25  2  0  0  0  0
 30 26  1  0  0  0  0
 21 31  1  4  0  0  0
 22 32  1  4  0  0  0
 33 24  2  0  0  0  0
 34 25  1  0  0  0  0
 35 26  2  0  0  0  0
 27 36  1  1  0  0  0
 37  5  1  0  0  0  0
 38  6  1  0  0  0  0
 39  7  1  0  0  0  0
 40  8  1  0  0  0  0
 41 12  1  0  0  0  0
 42 15  1  0  0  0  0
 18 43  1  1  0  0  0
 20 44  1  1  0  0  0
 23 45  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008161

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O6/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-23(17(2)3)24(33)27(36)18(4)25(34)30-26(27)35/h5-15,17-18,20,23,36H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-7+,15-12+/t18-,20+,23+,27-/m1/s1

> <INCHI_KEY>
MDWPTHONDMTCBU-DEOIRRQKSA-N

> <FORMULA>
C27H33N3O6

> <MOLECULAR_WEIGHT>
495.576

> <EXACT_MASS>
495.236935795

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.3015448022525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E)-N-[(1S)-2-{[(2S)-1-[(3R,4S)-3,5-dihydroxy-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>
3.48

> <JCHEM_LOGP>
4.183301249713056

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.3684165050575885

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.66710094807044

> <JCHEM_PKA_STRONGEST_BASIC>
3.6197662195846836

> <JCHEM_POLAR_SURFACE_AREA>
152.14000000000001

> <JCHEM_REFRACTIVITY>
138.34690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-N-[(1S)-2-{[(2S)-1-[(3R,4S)-3,5-dihydroxy-4-methyl-2-oxo-4H-pyrrol-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      12.209  18.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.597   9.752   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.043  12.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.095   7.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.178  17.307   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.672  17.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.641  16.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.117  15.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.441   7.831   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.471   8.976   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.934   8.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.087  13.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.995  10.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.459   9.616   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.580  14.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.507  12.545   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.567  10.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.369   7.062   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.489  10.761   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.013  12.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.550  13.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.476  11.401   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.060  10.577   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.585   9.112   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.845   5.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.861   7.062   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.615   7.968   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.044  13.370   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -1.030  11.721   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -3.385   5.598   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       6.026  11.585   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.952   9.936   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.078   8.792   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.940   4.352   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.326   7.538   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.646   9.112   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      11.654  15.842   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.196  19.092   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       7.135  16.803   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.624  14.698   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.563  12.409   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.105  15.659   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.280   5.974   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.983  11.081   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.091   9.432   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2   17                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5    1    6   37                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7   12   40                                                  
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    8   15   41                                                  
CONECT   13   10   19                                                       
CONECT   14   11   19                                                       
CONECT   15   12   21   42                                                  
CONECT   16   20   22                                                       
CONECT   17    2    3   23                                                  
CONECT   18    4   25   27   43                                             
CONECT   19   13   14   20                                                  
CONECT   20   16   19   28   44                                             
CONECT   21   15   28   31                                                  
CONECT   22   16   29   32                                                  
CONECT   23   17   24   29   45                                             
CONECT   24   23   27   33                                                  
CONECT   25   18   30   34                                                  
CONECT   26   27   30   35                                                  
CONECT   27   18   24   26   36                                             
CONECT   28   20   21                                                       
CONECT   29   22   23                                                       
CONECT   30   25   26                                                       
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41   12                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₃N₃O₆

Average Mass

495.576

Monoisotopic Mass

495.236935795

IUPAC Name

(2E,4E,6E)-N-[(1S)-2-{[(2S)-1-[(3R,4S)-3,5-dihydroxy-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)-3,5-dihydroxy-4-methyl-2-oxo-4H-pyrrol-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(O)C(=O)N=C(O)[C@@]1([H])C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C27H33N3O6/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-23(17(2)3)24(33)27(36)18(4)25(34)30-26(27)35/h5-15,17-18,20,23,36H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/b6-5+,8-7+,15-12+/t18-,20+,23+,27-/m1/s1

InChI Key

MDWPTHONDMTCBU-DEOIRRQKSA-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
Fatty acyl
2-pyrrolidone
Benzenoid
Alpha-hydroxy ketone
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrolidine
Tertiary alcohol
Lactam
Ketone
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	0.0025 g/L	ALOGPS
logP	3.48	ALOGPS
logP	4.18	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	3.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	152.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	138.35 m³·mol⁻¹	ChemAxon
Polarizability	52.3 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 ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

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

8566512

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10391070

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 Moiramide C (MMDBc0008161)

MOL for #<Metabolite:0x00007fdb3cb557b0>

3D MOL for #<Metabolite:0x00007fdb3cb557b0>

3D SDF for #<Metabolite:0x00007fdb3cb557b0>

3D-SDF for #<Metabolite:0x00007fdb3cb557b0>

PDB for #<Metabolite:0x00007fdb3cb557b0>

3D PDB for #<Metabolite:0x00007fdb3cb557b0>

SMILES for #<Metabolite:0x00007fdb3cb557b0>

INCHI for #<Metabolite:0x00007fdb3cb557b0>

Structure for #<Metabolite:0x00007fdb3cb557b0>

3D Structure for #<Metabolite:0x00007fdb3cb557b0>