MiMeDB: Showing metabocard for (+)-trichodermadione A (MMDBc0027887)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:32:14 UTC

Update Date

2022-08-31 06:53:16 UTC

Metabolite ID

MMDBc0027887

Metabolite Identification

Common Name

(+)-trichodermadione A

Description

(+)-trichodermadione A belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on (+)-trichodermadione A.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652305152119322D          

 19 19  0  0  1  0            999 V2000
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    4.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5785    4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    5.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    5.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  6  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 13 14  1  1  0  0  0
 15  6  1  0  0  0  0
 16 11  2  0  0  0  0
 12 17  1  4  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0027887

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\C)CCO)C(O)=N[C@@]1(CC)OC(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO4/c1-4-13(11(16)8-10(3)18-13)14-12(17)7-9(2)5-6-15/h7-8,15H,4-6H2,1-3H3,(H,14,17)/b9-7+/t13-/m0/s1

> <INCHI_KEY>
QDAPKWVTWSEXCT-XOVSCCBYSA-N

> <FORMULA>
C13H19NO4

> <MOLECULAR_WEIGHT>
253.298

> <EXACT_MASS>
253.131408096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.98840012892864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[(2S)-2-ethyl-5-methyl-3-oxo-2,3-dihydrofuran-2-yl]-5-hydroxy-3-methylpent-2-enimidic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.9094947353333334

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.10762983038349

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.185239924123141

> <JCHEM_PKA_STRONGEST_BASIC>
-1.46816213482102

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
70.25800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(2S)-2-ethyl-5-methyl-3-oxofuran-2-yl]-5-hydroxy-3-methylpent-2-enimidic 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       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.457   7.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.080   8.443   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.604   9.907   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.525   5.834   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.049   7.298   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.505   4.689   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.029   3.224   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.634  11.052   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.012   5.009   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0      -2.032   5.513   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    1   13                                                       
CONECT    5    6    9                                                       
CONECT    6    5   15                                                       
CONECT    7    9   12   19                                                  
CONECT    8   10   11                                                       
CONECT    9    2    5    7                                                  
CONECT   10    3    8   18                                                  
CONECT   11    8   13   16                                                  
CONECT   12    7   14   17                                                  
CONECT   13    4   11   14   18                                             
CONECT   14   12   13                                                       
CONECT   15    6                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   10   13                                                       
CONECT   19    7                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

Synonyms

Not Available

Molecular Formula

C₁₃H₁₉NO₄

Average Mass

253.298

Monoisotopic Mass

253.131408096

IUPAC Name

(2E)-N-[(2S)-2-ethyl-5-methyl-3-oxo-2,3-dihydrofuran-2-yl]-5-hydroxy-3-methylpent-2-enimidic acid

Traditional Name

(2E)-N-[(2S)-2-ethyl-5-methyl-3-oxofuran-2-yl]-5-hydroxy-3-methylpent-2-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\C)CCO)C(O)=N[C@@]1(CC)OC(C)=CC1=O

InChI Identifier

InChI=1S/C13H19NO4/c1-4-13(11(16)8-10(3)18-13)14-12(17)7-9(2)5-6-15/h7-8,15H,4-6H2,1-3H3,(H,14,17)/b9-7+/t13-/m0/s1

InChI Key

QDAPKWVTWSEXCT-XOVSCCBYSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 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)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for (+)-trichodermadione A (MMDBc0027887)

MOL for #<Metabolite:0x00007fd5f96eb7f8>

3D MOL for #<Metabolite:0x00007fd5f96eb7f8>

3D SDF for #<Metabolite:0x00007fd5f96eb7f8>

3D-SDF for #<Metabolite:0x00007fd5f96eb7f8>

PDB for #<Metabolite:0x00007fd5f96eb7f8>

3D PDB for #<Metabolite:0x00007fd5f96eb7f8>

SMILES for #<Metabolite:0x00007fd5f96eb7f8>

INCHI for #<Metabolite:0x00007fd5f96eb7f8>

Structure for #<Metabolite:0x00007fd5f96eb7f8>

3D Structure for #<Metabolite:0x00007fd5f96eb7f8>