NP-MRD: Showing NP-Card for {1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate (NP0279015)

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Record Information

Version

2.0

Created at

2022-09-09 04:14:57 UTC

Updated at

2022-09-09 04:14:58 UTC

NP-MRD ID

NP0279015

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate

Description

{1-Hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]Heptan-6-yl}methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. {1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate is found in Paeonia lactiflora. {1-Hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]Heptan-6-yl}methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -3.5756    0.6832   -2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    0.7452   -0.7420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5390    0.7428    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    0.4281    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    0.9863    2.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0251   -0.5751    1.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201   -1.4671    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -0.3796   -0.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4669   -0.8046   -1.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -0.0512    1.0406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5274    1.4284    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602   -0.9184    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6444   -0.4161    0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8623   -1.0447    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8763   -2.1039    1.6166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.5513    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533   -1.2764    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -0.9283    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -1.6929    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932    0.2365   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490    0.5591   -1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    0.9695   -0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    2.1280   -1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026    0.5918   -0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -0.0461   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.6803   -2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092    0.3302   -2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    1.7262   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    1.7549    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3031    0.0395   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -1.0801    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -1.6143    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -2.3762    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.4362   -1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4665    1.9626    1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.8671    0.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123    1.5104    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -1.0451    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.9440    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -2.1996    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5118   -1.3877    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    1.3618   -1.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.4437   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206    1.1634   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
  8  2  1  0
 24 16  1  0
 10  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  6
  3 29  1  0
  3 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  9 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 17 40  1  0
 19 41  1  0
 21 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv1533004241505102D          

 24 26  0  0  0  0            999 V2000
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -1.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040   -0.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695    0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6996   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6349    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    2.3626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    1.0981    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279015

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)C2CC1(O)C2(C)COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O7/c1-8-3-11(18)10-6-17(8,23)16(10,2)7-24-15(22)9-4-12(19)14(21)13(20)5-9/h4-5,8,10,19-21,23H,3,6-7H2,1-2H3

> <INCHI_KEY>
BCWBVYONIOEKQB-UHFFFAOYSA-N

> <FORMULA>
C17H20O7

> <MOLECULAR_WEIGHT>
336.34

> <EXACT_MASS>
336.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.01961769677983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.5064770763333335

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.284687305416126

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109372401698867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.172205561974093

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
83.5301

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.746   2.956   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.970   1.626   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.734   0.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.959  -1.042   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.723  -2.378   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.419  -1.035   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.301   0.243   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.430   1.632   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.666   2.969   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.654   0.302   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.298   1.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.291  -0.415   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.011   0.406   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.374  -0.311   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.434  -1.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.676   0.511   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.039  -0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.342   0.615   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.705  -0.102   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.281   2.154   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.584   2.976   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.919   2.871   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.858   4.410   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.616   2.050   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8    6   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
{1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₁₇H₂₀O₇

Average Mass

336.3400 Da

Monoisotopic Mass

336.12090 Da

IUPAC Name

{1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2CC1(O)C2(C)COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C17H20O7/c1-8-3-11(18)10-6-17(8,23)16(10,2)7-24-15(22)9-4-12(19)14(21)13(20)5-9/h4-5,8,10,19-21,23H,3,6-7H2,1-2H3

InChI Key

BCWBVYONIOEKQB-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

Species Name	Source	Reference
Paeonia lactiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Aromatic monoterpenoid
Benzoate ester
Bicyclic monoterpenoid
Pinane monoterpenoid
Nopinane monoterpenoid
Monoterpenoid
Pyrogallol derivative
Benzenetriol
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Cyclobutanol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	1.6	ALOGPS
logP	1.51	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.53 m³·mol⁻¹	ChemAxon
Polarizability	34.02 Å³	ChemAxon
Number of Rings	3	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

75033585

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate (NP0279015)

MOL for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

PDB for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

Structure for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0279015 ({1-hydroxy-2,6-dimethyl-4-oxobicyclo[3.1.1]heptan-6-yl}methyl 3,4,5-trihydroxybenzoate)