NP-MRD: Showing NP-Card for 9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid (NP0329299)

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Record Information

Version

2.0

Created at

2022-09-12 13:34:06 UTC

Updated at

2022-09-12 13:34:06 UTC

NP-MRD ID

NP0329299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid

Description

9-[2-(4-Carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review very few articles have been published on 9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
    5.3219   -3.9212    0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088   -4.3327   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -5.2866   -0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -3.8110   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -2.8963   -1.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205   -2.3989   -2.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -1.5018   -2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -0.9127   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.0326   -1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    0.6077   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3776    1.4970    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    2.3095   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411    2.6011   -2.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135    3.4126   -2.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    3.9227   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909    3.6264   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543    2.8086   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    2.4029    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043    1.3218    1.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    1.0913    3.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778    0.0017    3.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -0.2235    5.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4859    0.6063    5.5265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -1.3745    5.7869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4899   -5.1056   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -4.1864   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291   -2.5395   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204   -2.8019   -3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.1666   -3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -1.1777   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419    0.2604   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.1784    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    1.7455    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215    2.2688   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5444    3.6383   -3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6480    4.5634   -2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    3.9941   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6962    3.1021    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0906    0.5392    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    1.8143    3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -0.7303    3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5110   -1.5032    6.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
 17 12  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 24 42  1  0
M  END


  Mrv1652309122215342D          

 24 24  0  0  0  0            999 V2000
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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  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
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    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
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C=CC=CC=CC=CC1=CC=CC=C1C=CC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)

> <INCHI_KEY>
KHEQKZOGJQXJFQ-UHFFFAOYSA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.36

> <EXACT_MASS>
322.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53733541675454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid

> <JCHEM_LOGP>
4.4077893973333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.0764340834902715

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.467867113628313

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
101.3362

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic 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  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

View in JSmol

Synonyms

Value	Source
9-[2-(4-Carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoate	Generator

Chemical Formula

C₂₀H₁₈O₄

Average Mass

322.3600 Da

Monoisotopic Mass

322.12051 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(=O)C=CC=CC=CC=CC1=CC=CC=C1C=CC=CC(O)=O

InChI Identifier

InChI=1S/C20H18O4/c21-19(22)15-6-4-2-1-3-5-11-17-12-7-8-13-18(17)14-9-10-16-20(23)24/h1-16H,(H,21,22)(H,23,24)

InChI Key

KHEQKZOGJQXJFQ-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 styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Medium-chain fatty acid
Styrene
Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

85101380

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid (NP0329299)

MOL for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

3D MOL for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

3D SDF for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

3D-SDF for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

PDB for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

3D PDB for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

SMILES for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

INCHI for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

Structure for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)

3D Structure for NP0329299 (9-[2-(4-carboxybuta-1,3-dien-1-yl)phenyl]nona-2,4,6,8-tetraenoic acid)