NP-MRD: Showing NP-Card for 10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid (NP0191764)

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Record Information

Version

2.0

Created at

2022-09-04 08:49:37 UTC

Updated at

2022-09-04 08:49:37 UTC

NP-MRD ID

NP0191764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid

Description

10-Methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid was first documented in 2017 (PMID: 28366016). Based on a literature review very few articles have been published on 10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 36  0  0  0  0  0  0  0  0999 V2000
    6.4405    0.8841   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.6493   -0.7464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6086   -0.6299   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -1.5855   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1959   -0.8866   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    0.4043   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.1623    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -0.5045    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    0.5798   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.5383   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -0.1915    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5011   -0.1666    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -0.8778    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.4393   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5969    0.4674   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806   -0.1043    0.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    1.1235   -1.5762 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7451    0.2647   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296    0.6400   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.9631   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535   -1.4544   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109   -1.5476    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    0.9783    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    1.0481   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -0.8535    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869   -1.4071    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    0.2860    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249    1.0850   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7697    1.5882   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.0518   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7040    0.1833    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -1.2890    0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -1.3488    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7812   -1.7051    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707   -0.1899    2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972    0.9468   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5809    0.6412   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 17 37  1  0
M  END


  Mrv1652309042210492D          

 17 16  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC(C)=CCCC(C)=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O4/c1-10(7-8-13(16)17-3)5-4-6-11(2)9-12(14)15/h5,9H,4,6-8H2,1-3H3,(H,14,15)

> <INCHI_KEY>
YGMFRMJDLJQZDH-UHFFFAOYSA-N

> <FORMULA>
C13H20O4

> <MOLECULAR_WEIGHT>
240.299

> <EXACT_MASS>
240.136159124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.714003415892847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid

> <JCHEM_LOGP>
2.537447455000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.121574839654542

> <JCHEM_PKA_STRONGEST_BASIC>
-7.027497316092136

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
66.686

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.311   3.644   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.979   1.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.313   2.104   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.313   3.644   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      15.647   1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

View in JSmol

Synonyms

Value	Source
10-Methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoate	Generator

Chemical Formula

C₁₃H₂₀O₄

Average Mass

240.2990 Da

Monoisotopic Mass

240.13616 Da

IUPAC Name

10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid

Traditional Name

10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(C)=CCCC(C)=CC(O)=O

InChI Identifier

InChI=1S/C13H20O4/c1-10(7-8-13(16)17-3)5-4-6-11(2)9-12(14)15/h5,9H,4,6-8H2,1-3H3,(H,14,15)

InChI Key

YGMFRMJDLJQZDH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Medium-chain fatty acid
Methyl-branched fatty acid
Fatty acid methyl ester
Fatty acid ester
Branched fatty acid
Fatty acyl
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.54	ChemAxon
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	66.69 m³·mol⁻¹	ChemAxon
Polarizability	26.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

162814763

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhou SY, Zou YL, Wang GW, Liao ZH, Chen M: Two new compounds from a marine-derived Streptomyces sp. J Asian Nat Prod Res. 2017 Dec;19(12):1172-1176. doi: 10.1080/10286020.2017.1307189. Epub 2017 Apr 1. [PubMed:28366016 ]
LOTUS database [Link]

Showing NP-Card for 10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid (NP0191764)

MOL for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

3D MOL for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

3D SDF for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

3D-SDF for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

PDB for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

3D PDB for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

SMILES for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

INCHI for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

Structure for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)

3D Structure for NP0191764 (10-methoxy-3,7-dimethyl-10-oxodeca-2,6-dienoic acid)