NP-MRD: Showing NP-Card for 3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid (NP0329539)

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Record Information

Version

2.0

Created at

2022-09-12 14:01:26 UTC

Updated at

2022-09-12 14:01:26 UTC

NP-MRD ID

NP0329539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid

Description

CHEMBL403638 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid is found in Melicope semecarpifolia. Based on a literature review very few articles have been published on CHEMBL403638.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.4858   -1.5371   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195   -0.1605   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792    0.8009   -1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8176    0.0857   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375   -0.9112   -0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -2.2408   -0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021   -0.6576    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.6171    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    0.9832    1.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    0.2410    2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -0.6327    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -0.5464    1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.4512    2.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687   -1.4702    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.8715   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.1149   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401   -0.1131   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    0.8999   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.3845   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    1.6606    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350    3.0082    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    4.0034    0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6879    3.2812    1.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4246    1.4267   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2276    2.3929   -0.8984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4148   -1.5231   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969   -2.0874   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -2.1075   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -3.0331    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657   -1.4954    1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -0.3586    3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    0.9771    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583   -1.4181    0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783    0.4651    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    0.2019    2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.4470    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -1.9432    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -2.3339    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -0.4854   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -1.7217   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    1.0677    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2188    1.0003   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1529    0.6207    0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504    1.8817   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926   -2.2048   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0623   -1.4230   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -1.4887   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    3.1749    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    3.3461   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  1  0
 17 16  2  3
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  4 24  1  0
 24 25  1  0
 24 20  2  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 20  8  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 16 41  1  0
 15 39  1  0
 15 40  1  0
 14 37  1  0
 14 38  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 11 33  1  0
 10 31  1  0
 10 32  1  0
  7 30  1  0
  6 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 25 49  1  0
 23 48  1  0
M  END


  Mrv1652309122216012D          

 25 25  0  0  0  0            999 V2000
    0.0000    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 O   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
    2.1434    1.2375    0.0000 O   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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
    0.0000    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  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  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  2  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\COC1=CC(O)=C(C(C)=O)C(O)=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)16(13(4)20)18(22)17(15)19(23)24/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+

> <INCHI_KEY>
ZGFQJNBMOZVGKO-XYOKQWHBSA-N

> <FORMULA>
C19H24O6

> <MOLECULAR_WEIGHT>
348.395

> <EXACT_MASS>
348.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.854709943052725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid

> <JCHEM_LOGP>
5.394634698333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.535535363613457

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.60182762266129

> <JCHEM_PKA_STRONGEST_BASIC>
-4.753638793886002

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
97.06279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic 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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   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                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20    4   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₆

Average Mass

348.3950 Da

Monoisotopic Mass

348.15729 Da

IUPAC Name

3-acetyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid

Traditional Name

3-acetyl-6-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\COC1=CC(O)=C(C(C)=O)C(O)=C1C(O)=O

InChI Identifier

InChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)16(13(4)20)18(22)17(15)19(23)24/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+

InChI Key

ZGFQJNBMOZVGKO-XYOKQWHBSA-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

Species Name	Source	Reference
Melicope semecarpifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Dihydroxybenzoic acid
Aromatic monoterpenoid
Hydroxybenzoic acid
Monocyclic monoterpenoid
Monoterpenoid
Salicylic acid
Salicylic acid or derivatives
Acetophenone
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Phenol ether
Resorcinol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
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
logP	5.39	ChemAxon
pKa (Strongest Acidic)	2.6	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.06 m³·mol⁻¹	ChemAxon
Polarizability	37.85 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

23314451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid (NP0329539)

MOL for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

3D MOL for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

3D SDF for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

3D-SDF for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

PDB for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

3D PDB for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

SMILES for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

INCHI for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

Structure for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)

3D Structure for NP0329539 (3-acetyl-6-{[(2e)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2,4-dihydroxybenzoic acid)