MiMeDB: Showing metabocard for Desacetyl-octanoylacetomycin (MMDBc0012120)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:45:00 UTC

Update Date

2022-08-31 06:34:00 UTC

Metabolite ID

MMDBc0012120

Metabolite Identification

Common Name

Desacetyl-octanoylacetomycin

Description

Desacetyl-octanoylacetomycin belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Desacetyl-octanoylacetomycin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105452D          

 21 21  0  0  0  0            999 V2000
    2.7964   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1997   -5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0832   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0843   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266   -4.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1198   -5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -4.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -4.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976   -5.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4554   -6.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121   -3.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128   -5.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  2  0  0  0  0
 19 15  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012120

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)OC1OC(=O)C(C)(C1C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-5-6-7-8-9-10-13(18)20-14-11(2)16(4,12(3)17)15(19)21-14/h11,14H,5-10H2,1-4H3

> <INCHI_KEY>
LPPWTWIKBPHEIR-UHFFFAOYSA-N

> <FORMULA>
C16H26O5

> <MOLECULAR_WEIGHT>
298.379

> <EXACT_MASS>
298.178023937

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.132707825530524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl octanoate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.020772741666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.30079990755672

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8130926287712805

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
76.992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl octanoate

> <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       5.220  -7.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.950  -5.932   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.215  -5.974   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.906  -9.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.554  -8.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.887  -7.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.221  -8.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.555  -7.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.888  -8.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.222  -7.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.630  -7.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.691  -7.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.556  -8.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.223  -8.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.890  -9.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.660  -8.583   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      22.197  -7.759   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      14.556  -9.605   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      19.517 -11.324   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.889  -7.295   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      17.384  -9.597   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   16                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13                                                       
CONECT   11    2   14   16                                                  
CONECT   12    3   16   17                                                  
CONECT   13   10   18   20                                                  
CONECT   14   11   20   21                                                  
CONECT   15   16   19   21                                                  
CONECT   16    4   11   12   15                                             
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   13   14                                                       
CONECT   21   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

Synonyms

Not Available

Molecular Formula

C₁₆H₂₆O₅

Average Mass

298.379

Monoisotopic Mass

298.178023937

IUPAC Name

4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl octanoate

Traditional Name

4-acetyl-3,4-dimethyl-5-oxooxolan-2-yl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OC1OC(=O)C(C)(C1C)C(C)=O

InChI Identifier

InChI=1S/C16H26O5/c1-5-6-7-8-9-10-13(18)20-14-11(2)16(4,12(3)17)15(19)21-14/h11,14H,5-10H2,1-4H3

InChI Key

LPPWTWIKBPHEIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Acylal
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	0.017 g/L	ALOGPS
logP	3.33	ALOGPS
logP	4.02	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	76.99 m³·mol⁻¹	ChemAxon
Polarizability	33.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	Actinobacteria	1	Human ; Human feces; Human saliva; Human urine; Human supragingival plaque; Human sputum; Human subgingival plaque	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

400914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

455290

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 Desacetyl-octanoylacetomycin (MMDBc0012120)

MOL for #<Metabolite:0x00007fecf579bca8>

3D MOL for #<Metabolite:0x00007fecf579bca8>

3D SDF for #<Metabolite:0x00007fecf579bca8>

3D-SDF for #<Metabolite:0x00007fecf579bca8>

PDB for #<Metabolite:0x00007fecf579bca8>

3D PDB for #<Metabolite:0x00007fecf579bca8>

SMILES for #<Metabolite:0x00007fecf579bca8>

INCHI for #<Metabolite:0x00007fecf579bca8>

Structure for #<Metabolite:0x00007fecf579bca8>

3D Structure for #<Metabolite:0x00007fecf579bca8>