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. Based on a literature review very few articles have been published on Malyngamide Y.

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

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Cyclohexenone
Cyclic ketone
Ketone
Chloroalkene
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Vinyl halide
Vinyl chloride
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00041 g/L	ALOGPS
logP	6.12	ALOGPS
logP	5.97	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	5.91	ChemAxon
pKa (Strongest Basic)	3.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	118.97 m³·mol⁻¹	ChemAxon
Polarizability	46.75 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

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	Cyanobacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

61360276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591602

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 (+)-malyngamide Y (MMDBc0024391)

MOL for #<Metabolite:0x00007f124096dd28>

3D MOL for #<Metabolite:0x00007f124096dd28>

3D SDF for #<Metabolite:0x00007f124096dd28>

3D-SDF for #<Metabolite:0x00007f124096dd28>

PDB for #<Metabolite:0x00007f124096dd28>

3D PDB for #<Metabolite:0x00007f124096dd28>

SMILES for #<Metabolite:0x00007f124096dd28>

INCHI for #<Metabolite:0x00007f124096dd28>

Structure for #<Metabolite:0x00007f124096dd28>

3D Structure for #<Metabolite:0x00007f124096dd28>