NP-MRD: Showing NP-Card for (4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid (NP0325219)

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Record Information

Version

2.0

Created at

2022-09-12 05:48:30 UTC

Updated at

2022-09-12 05:48:30 UTC

NP-MRD ID

NP0325219

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid

Description

Acarenoic acid, also known as acarenoate, belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. Based on a literature review very few articles have been published on Acarenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.4345   -0.4111    1.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4388   -0.0222    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.4083   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507   -0.8387   -1.4760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -0.2399   -1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.4022   -0.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7811    0.1638   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.0672   -0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -1.5396   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288   -1.6996   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -1.1113   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -1.3469   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -0.7838   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221    0.7013   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334    1.4535    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653    1.1848    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0283    0.1523    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337    0.8282    1.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3946    2.1495    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    3.1764    1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428    2.3248   -0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2394   -1.0212    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -0.0883    2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7641   -1.5252   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.3423   -2.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    1.2339   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    0.3165   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    0.5072    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -2.0767   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0697   -1.9799   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   -2.8091   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708   -1.3454    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.6666   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.0238   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467   -0.8852    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -2.4257    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -1.2588   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7244   -0.9734   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787    1.0265   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    1.0040   -1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    2.5174    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7395    1.1692    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    2.1265    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7269    0.8484    0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.4133    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    0.7978    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.7062    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    0.9211    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339    2.9824   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 18  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 15 41  1  0
 15 42  1  0
 14 39  1  0
 14 40  1  0
 13 37  1  0
 13 38  1  0
 12 35  1  0
 12 36  1  0
 11 33  1  0
 11 34  1  0
 10 31  1  0
 10 32  1  0
  9 29  1  0
  9 30  1  0
  8 27  1  0
  8 28  1  0
  7 25  1  0
  7 26  1  0
  6 24  1  1
 17 46  1  0
 17 47  1  0
 18 48  1  1
 21 49  1  0
  1 22  1  0
  1 23  1  0
M  END


  Mrv1652309122207482D          

 21 21  0  0  1  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325219

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC[C@H]1C[C@@H](C(O)=O)C(=C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(16(18)19)13(2)17(20)21-14/h14-15H,2-12H2,1H3,(H,18,19)/t14-,15+/m0/s1

> <INCHI_KEY>
AMRFXZBKMJOJJA-LSDHHAIUSA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.407

> <EXACT_MASS>
296.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.562633254517735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6S)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid

> <JCHEM_LOGP>
4.997152206333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.275528089278096

> <JCHEM_PKA_STRONGEST_BASIC>
-6.882330687486552

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
81.27769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    6   18                                                       
CONECT   18   17    2   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
Acarenoate	Generator

Chemical Formula

C₁₇H₂₈O₄

Average Mass

296.4070 Da

Monoisotopic Mass

296.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC[C@H]1C[C@@H](C(O)=O)C(=C)C(=O)O1

InChI Identifier

InChI=1S/C17H28O4/c1-3-4-5-6-7-8-9-10-11-14-12-15(16(18)19)13(2)17(20)21-14/h14-15H,2-12H2,1H3,(H,18,19)/t14-,15+/m0/s1

InChI Key

AMRFXZBKMJOJJA-LSDHHAIUSA-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 delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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

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

78442531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101967121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid (NP0325219)

MOL for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

3D MOL for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

3D SDF for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

3D-SDF for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

PDB for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

3D PDB for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

SMILES for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

INCHI for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

Structure for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)

3D Structure for NP0325219 ((4r,6s)-6-decyl-3-methylidene-2-oxooxane-4-carboxylic acid)