NP-MRD: Showing NP-Card for Methyl 7,15-dihydroxydehydroabietate (NP0141168)

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Record Information

Version

1.0

Created at

2022-06-29 22:14:25 UTC

Updated at

2022-06-29 22:14:25 UTC

NP-MRD ID

NP0141168

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 7,15-dihydroxydehydroabietate

Description

Methyl 7,15-dihydroxydehydroabietate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Methyl 7,15-dihydroxydehydroabietate is found in Pinus yunnanensis. Based on a literature review very few articles have been published on Methyl 7,15-dihydroxydehydroabietate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 57  0  0  0  0  0  0  0  0999 V2000
   -4.5730    1.1535    2.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    1.1414    1.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   -0.0694    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447   -1.1235    1.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -0.2083   -0.2641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6156    0.8951   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -1.5656   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -2.4573   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8823   -2.0081   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -0.4872   -1.1650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1121   -0.0664   -2.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -0.1121   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559   -0.5142   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -0.2682   -1.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    0.4155   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8485    0.6065   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    1.4973    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -0.7962   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3788    1.1194   -1.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    0.8152    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889    0.5655    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    1.0734    1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1697   -0.0063    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    1.3216    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -0.0092   -0.0328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7756    0.1393    3.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5858    1.6447    2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    1.7721    3.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476    1.5887   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3246    1.5681   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2727    0.4799   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -2.1081   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764   -1.3879   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -3.4418   -0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -2.8118   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -2.4675   -1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -2.3016   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    0.9859   -2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.2934   -2.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310   -0.7370   -3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -1.0528   -2.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -0.5790   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842    1.7990    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    0.9581    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    2.4443    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5530   -0.6709   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.2624    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595   -1.3887   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    0.4005   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.3529    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.9551    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -0.6291    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.8701    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    1.9920   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.7313    0.8317 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
  5  3  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  0
 22 21  1  0
 21 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 20  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 25  5  1  0
 20 21  1  0
 12 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 25 55  1  1
 24 53  1  0
 24 54  1  0
 22 51  1  1
 23 52  1  0
 13 41  1  0
 14 42  1  0
 20 50  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
M  END


  Mrv1652306302200142D          

 25 27  0  0  1  0            999 V2000
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3016    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    2.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  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
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  9 20  1  6  0  0  0
  6 21  1  1  0  0  0
  6 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)C1=C2C=CC(=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17-,20-,21-/m1/s1

> <INCHI_KEY>
MRTXWRPVFGYIEY-DEPWHIHDSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.286   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.746  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.746   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.030   2.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.777   3.643   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.471   4.459   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.137   4.366   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.191   5.905   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21   22                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    9                                                            
CONECT   21    6                                                            
CONECT   22    6   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Methyl 7,15-dihydroxydehydroabietic acid	Generator

Chemical Formula

C₂₁H₃₀O₄

Average Mass

346.4670 Da

Monoisotopic Mass

346.21441 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1C[C@@H](O)C1=C2C=CC(=C1)C(C)(C)O

InChI Identifier

InChI=1S/C21H30O4/c1-19(2,24)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)25-5/h7-8,11,16-17,22,24H,6,9-10,12H2,1-5H3/t16-,17-,20-,21-/m1/s1

InChI Key

MRTXWRPVFGYIEY-DEPWHIHDSA-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
Pinus yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Benzenoid
Methyl ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Aromatic alcohol
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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

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

28425444

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91895316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Methyl 7,15-dihydroxydehydroabietate (NP0141168)

MOL for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

3D MOL for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

3D SDF for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

3D-SDF for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

PDB for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

3D PDB for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

SMILES for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

INCHI for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

Structure for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)

3D Structure for NP0141168 (Methyl 7,15-dihydroxydehydroabietate)