MiMeDB: Showing metabocard for (+)-malyngamide Y (MMDBc0024391)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 14:12:55 UTC

Update Date

2022-08-31 06:49:37 UTC

Metabolite ID

MMDBc0024391

Metabolite Identification

Common Name

(+)-malyngamide Y

Description

(+)-malyngamide Y belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain (+)-malyngamide Y is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

  Mrv1652305152116122D          

 31 31  0  0  0  0            999 V2000
    2.3349   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    8.0586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    5.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    7.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    8.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    6.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    8.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1724    8.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  4  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28  3  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 30  8  1  0  0  0  0
 31 16  1  0  0  0  0
M  END

  Mrv1652305152116122D          

 31 31  0  0  0  0            999 V2000
    2.3349   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    8.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    8.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474    6.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    7.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    8.0586    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    5.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    7.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224    8.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    6.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    8.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1724    8.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 19  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  4  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28  3  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 30  8  1  0  0  0  0
 31 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0024391

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(Cl)=C(CN=C(O)CC\C([H])=C(/[H])CC(CCCCC)OC)C1=CCCC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36ClNO3/c1-4-5-7-12-20(28-3)13-8-6-9-15-22(26)25-17-19(16-24)21-14-10-11-18(2)23(21)27/h6,8,14,16,18,20H,4-5,7,9-13,15,17H2,1-3H3,(H,25,26)/b8-6+,19-16-

> <INCHI_KEY>
WWQDIDINXDFXLA-XZQNXHFTSA-N

> <FORMULA>
C23H36ClNO3

> <MOLECULAR_WEIGHT>
410.0

> <EXACT_MASS>
409.2383717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.751449421076885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-N-[(2E)-3-chloro-2-(5-methyl-6-oxocyclohex-1-en-1-yl)prop-2-en-1-yl]-7-methoxydodec-4-enimidic acid

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.972631927999998

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.19812133455446

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.905324300543329

> <JCHEM_PKA_STRONGEST_BASIC>
3.7557075127464365

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
118.97189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.12e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-N-[(2E)-3-chloro-2-(5-methyl-6-oxocyclohex-1-en-1-yl)prop-2-en-1-yl]-7-methoxydodec-4-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       4.358  19.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.148  15.043   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.828  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.898  19.044   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.598  13.709   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.828  15.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.138  13.709   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.378  11.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.148  12.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.978  16.376   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.288  15.043   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.838  11.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.908  12.375   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.758  13.709   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.758  11.042   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.378  13.709   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.528  12.375   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.518  16.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.068  12.375   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.448  12.375   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.838  13.709   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      20.528  15.043   0.000  0.00  0.00          Cl+0
HETATM   25  N   UNK     0      18.218  11.042   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      18.218  13.709   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      22.068  15.043   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      11.288  17.710   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0      12.828  12.375   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      13.598  16.376   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      18.988  15.043   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   18                                                            
CONECT    3   28                                                            
CONECT    4    1    5                                                       
CONECT    5    4    7                                                       
CONECT    6    8    9   29                                                  
CONECT    7    5   12                                                       
CONECT    8    6   13   30                                                  
CONECT    9    6   15                                                       
CONECT   10   11   14                                                       
CONECT   11   10   18                                                       
CONECT   12    7   20                                                       
CONECT   13    8   20                                                       
CONECT   14   10   21                                                       
CONECT   15    9   22                                                       
CONECT   16   19   24   31                                                  
CONECT   17   19   25                                                       
CONECT   18    2   11   23                                                  
CONECT   19   16   17   21                                                  
CONECT   20   12   13   28                                                  
CONECT   21   14   19   23                                                  
CONECT   22   15   25   26                                                  
CONECT   23   18   21   27                                                  
CONECT   24   16                                                            
CONECT   25   17   22                                                       
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28    3   20                                                       
CONECT   29    6                                                            
CONECT   30    8                                                            
CONECT   31   16                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

Synonyms

Not Available

Molecular Formula

C₂₃H₃₆ClNO₃

Average Mass

410.0

Monoisotopic Mass

409.2383717

IUPAC Name

(4E)-N-[(2E)-3-chloro-2-(5-methyl-6-oxocyclohex-1-en-1-yl)prop-2-en-1-yl]-7-methoxydodec-4-enimidic acid

Traditional Name

(4E)-N-[(2E)-3-chloro-2-(5-methyl-6-oxocyclohex-1-en-1-yl)prop-2-en-1-yl]-7-methoxydodec-4-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(Cl)=C(CN=C(O)CC\C([H])=C(/[H])CC(CCCCC)OC)C1=CCCC(C)C1=O

InChI Identifier

InChI=1S/C23H36ClNO3/c1-4-5-7-12-20(28-3)13-8-6-9-15-22(26)25-17-19(16-24)21-14-10-11-18(2)23(21)27/h6,8,14,16,18,20H,4-5,7,9-13,15,17H2,1-3H3,(H,25,26)/b8-6+,19-16-

InChI Key

WWQDIDINXDFXLA-XZQNXHFTSA-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	2022-08-10	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
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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 (+)-malyngamide Y (MMDBc0024391)

MOL for #<Metabolite:0x00007fb7f0a75d00>

3D MOL for #<Metabolite:0x00007fb7f0a75d00>

3D SDF for #<Metabolite:0x00007fb7f0a75d00>

3D-SDF for #<Metabolite:0x00007fb7f0a75d00>

PDB for #<Metabolite:0x00007fb7f0a75d00>

3D PDB for #<Metabolite:0x00007fb7f0a75d00>

SMILES for #<Metabolite:0x00007fb7f0a75d00>

INCHI for #<Metabolite:0x00007fb7f0a75d00>

Structure for #<Metabolite:0x00007fb7f0a75d00>

3D Structure for #<Metabolite:0x00007fb7f0a75d00>