MiMeDB: Showing metabocard for Valactamide A (MMDBc0028158)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:47:45 UTC

Update Date

2022-08-31 06:53:39 UTC

Metabolite ID

MMDBc0028158

Metabolite Identification

Common Name

Valactamide A

Description

Valactamide A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Valactamide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119472D          

 45 45  0  0  1  0            999 V2000
   -0.3657    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5518    0.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3572   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -2.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -3.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    1.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    1.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -0.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    1.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 13 12  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  2  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 18  1  6  0  0  0
 27 23  1  6  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 31 28  2  0  0  0  0
 32 27  1  0  0  0  0
 32 29  2  0  0  0  0
 28 33  1  4  0  0  0
 29 34  1  4  0  0  0
 35 30  2  0  0  0  0
 36 25  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 25  1  0  0  0  0
 26 44  1  6  0  0  0
 27 45  1  6  0  0  0
M  END


  Mrv1652305152119472D          

 45 45  0  0  1  0            999 V2000
   -0.3657    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0045   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2756    2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8870   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196    1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5253    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312    0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631   -2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516   -1.2826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5518    0.2897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3572   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -0.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -2.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459    0.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -3.4647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    1.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314    1.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -0.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -1.3628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    1.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 13 12  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  5  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  6  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  2  0  0  0  0
 25 10  1  0  0  0  0
 25 13  1  0  0  0  0
 26 18  1  6  0  0  0
 27 23  1  6  0  0  0
 28 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 31 28  2  0  0  0  0
 32 27  1  0  0  0  0
 32 29  2  0  0  0  0
 28 33  1  4  0  0  0
 29 34  1  4  0  0  0
 35 30  2  0  0  0  0
 36 25  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 19  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 25  1  0  0  0  0
 26 44  1  6  0  0  0
 27 45  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028158

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H54N2O4/c1-11-23(8)27-30(35)36-25(10)13-12-19(4)14-20(5)15-21(6)16-22(7)17-24(9)28(33)31-26(18(2)3)29(34)32-27/h17-23,25-27H,11-16H2,1-10H3,(H,31,33)(H,32,34)/b24-17+/t19?,20?,21?,22?,23?,25?,26-,27-/m0/s1

> <INCHI_KEY>
YHHLNGAZCXMCEW-YZJMRPAMSA-N

> <FORMULA>
C30H54N2O4

> <MOLECULAR_WEIGHT>
506.772

> <EXACT_MASS>
506.408358227

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
60.10559544355161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9E)-3-(butan-2-yl)-5,8-dihydroxy-9,11,13,15,17,20-hexamethyl-6-(propan-2-yl)-1-oxa-4,7-diazacycloicosa-4,7,9-trien-2-one

> <ALOGPS_LOGP>
6.48

> <JCHEM_LOGP>
8.582722853607255

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.523985951571389

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.088586962420262

> <JCHEM_PKA_STRONGEST_BASIC>
2.9185873014731625

> <JCHEM_POLAR_SURFACE_AREA>
91.48

> <JCHEM_REFRACTIVITY>
148.0111

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9E)-5,8-dihydroxy-6-isopropyl-9,11,13,15,17,20-hexamethyl-3-(sec-butyl)-1-oxa-4,7-diazacycloicosa-4,7,9-trien-2-one

> <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      -0.683   2.488   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.008  -4.191   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.579  -1.586   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.848   4.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.989  -0.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.018  -2.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.047  -4.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.326   3.146   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.075  -5.808   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.297   4.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.355   1.349   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.877   2.997   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.839   4.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.418   2.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.447   0.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.476  -1.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.505  -3.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.459  -2.724   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.381   3.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.952   0.721   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.980  -1.076   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.009  -2.873   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.859   1.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.038  -4.670   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   3.805   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.963  -2.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.897   0.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.534  -5.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.925  -1.256   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.364   2.008   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       1.496  -3.862   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       1.392   0.211   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       2.067  -6.467   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.485  -0.638   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.193   3.539   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.868   2.338   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0       3.467  -2.065   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      10.885   3.656   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.485  -0.747   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.513  -2.544   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.542  -4.341   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.822   2.817   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.802   5.273   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.430  -0.927   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.364   0.074   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8   23                                                            
CONECT    9   24                                                            
CONECT   10   25                                                            
CONECT   11    1   23                                                       
CONECT   12   13   19                                                       
CONECT   13   12   25                                                       
CONECT   14   19   20                                                       
CONECT   15   20   21                                                       
CONECT   16   21   22                                                       
CONECT   17   22   24   37                                                  
CONECT   18    2    3   26                                                  
CONECT   19    4   12   14   38                                             
CONECT   20    5   14   15   39                                             
CONECT   21    6   15   16   40                                             
CONECT   22    7   16   17   41                                             
CONECT   23    8   11   27   42                                             
CONECT   24    9   17   28                                                  
CONECT   25   10   13   36   43                                             
CONECT   26   18   29   31   44                                             
CONECT   27   23   30   32   45                                             
CONECT   28   24   31   33                                                  
CONECT   29   26   32   34                                                  
CONECT   30   27   35   36                                                  
CONECT   31   26   28                                                       
CONECT   32   27   29                                                       
CONECT   33   28                                                            
CONECT   34   29                                                            
CONECT   35   30                                                            
CONECT   36   25   30                                                       
CONECT   37   17                                                            
CONECT   38   19                                                            
CONECT   39   20                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
CONECT   45   27                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   90    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₅₄N₂O₄

Average Mass

506.772

Monoisotopic Mass

506.408358227

IUPAC Name

(3S,6S,9E)-3-(butan-2-yl)-5,8-dihydroxy-9,11,13,15,17,20-hexamethyl-6-(propan-2-yl)-1-oxa-4,7-diazacycloicosa-4,7,9-trien-2-one

Traditional Name

(3S,6S,9E)-5,8-dihydroxy-6-isopropyl-9,11,13,15,17,20-hexamethyl-3-(sec-butyl)-1-oxa-4,7-diazacycloicosa-4,7,9-trien-2-one

CAS Registry Number

Not Available

SMILES

[H]\C1=C(C)/C(O)=N[C@@]([H])(C(C)C)C(O)=N[C@]([H])(C(=O)OC([H])(C)CCC([H])(C)CC([H])(C)CC([H])(C)CC1([H])C)C([H])(C)CC

InChI Identifier

InChI=1S/C30H54N2O4/c1-11-23(8)27-30(35)36-25(10)13-12-19(4)14-20(5)15-21(6)16-22(7)17-24(9)28(33)31-26(18(2)3)29(34)32-27/h17-23,25-27H,11-16H2,1-10H3,(H,31,33)(H,32,34)/b24-17+/t19?,20?,21?,22?,23?,25?,26-,27-/m0/s1

InChI Key

YHHLNGAZCXMCEW-YZJMRPAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00028 g/L	ALOGPS
logP	6.48	ALOGPS
logP	8.58	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	2.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.01 m³·mol⁻¹	ChemAxon
Polarizability	60.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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	1	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126963414

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 Valactamide A (MMDBc0028158)

MOL for #<Metabolite:0x00007f46a3cc3be8>

3D MOL for #<Metabolite:0x00007f46a3cc3be8>

3D SDF for #<Metabolite:0x00007f46a3cc3be8>

3D-SDF for #<Metabolite:0x00007f46a3cc3be8>

PDB for #<Metabolite:0x00007f46a3cc3be8>

3D PDB for #<Metabolite:0x00007f46a3cc3be8>

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INCHI for #<Metabolite:0x00007f46a3cc3be8>

Structure for #<Metabolite:0x00007f46a3cc3be8>

3D Structure for #<Metabolite:0x00007f46a3cc3be8>