NP-MRD: Showing NP-Card for abietic acid (NP0276440)

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Record Information

Version

2.0

Created at

2022-09-09 00:34:08 UTC

Updated at

2025-02-11 15:46:48 UTC

NP-MRD ID

NP0276440

Natural Product DOI

https://doi.org/10.57994/1064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

abietic acid

Description

Resin acid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Farther north in Virginia, where Pitch Pine (Pinus rigida)and Shortleaf Pine (Pinus echinata) are more dominant, the resin acid content decreases to as low as 30-35% with a corresponding increase in the fatty acids present. The resin acids are formed when two-carbon and three-carbon molecules couple with isoprene building units to form monoterpenes (volatile), sesquiterpenes (volatile), and diterpenes (nonvolatile) structures. Resin acid is a weakly acidic compound (based on its pKa). Resin in the sapwood, however, is less at the base of the tree and increases with height. Abietic-type acids Represents the majority 85-90% of typical tall oil.Abietic acidabieta-7,13-dien-18-oic acid13-isopropylpodocarpa -7,13-dien-15-oic acidNeoabietic acidDehydroabietic acidPalustric acidLevopimaric acidSimplified formula C20H30O2, or C19H29COOHmolecular weight 302 Pimaric-type acids pimaric acidpimara-8(14),15-dien-18-oic acidisopimaric acidssimplified formula C20H30O2 or C19H29COOHmolecular weight 302 Production in tall oil (chemical pulping byproduct) The commercial manufacture of wood pulp grade chemical cellulose using the kraft chemical pulping processes releases resin acids. abietic acid is found in Abies spectabilis, Agathis australis, Cedrus atlantica, Cedrus libani, Juniperus chinensis, Juniperus excelsa, Juniperus sabina, Juniperus thurifera, Pimenta racemosa, Pinus jeffreyi, Pinus massoniana, Pinus palustris, Pinus pumila, Pinus resinosa, Pinus yunnanensis, Solidago nemoralis and Solidago rugosa. Furthermore, any residual resin acids that pass the treatment facilities add toxicity to the stream discharged to the receiving waters.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.1219    0.3534    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    0.4065   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    1.6186   -0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    0.3363   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900    0.3137    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0322    0.2379    0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.9705    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    0.9509    1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7091    0.4333    0.0072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1770    0.3106   -0.0060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7796    1.1373   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461    0.7836    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4972    1.3579    2.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.5740    1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -1.1083   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -2.1743    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.8843    0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -0.8010   -0.4341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3103   -1.2968   -1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.6898   -0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2643   -0.4478   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.3377   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921   -0.5657    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405    0.2715    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    1.2182    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -0.4834   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3915    1.4622   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360    1.7253   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    2.5512   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    0.3711    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    1.6164    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    2.0253    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709    0.3058    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    1.2170   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    1.3518   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0376    2.1434   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6973    0.6420   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346    0.9219    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7000   -1.1669    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.2668   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0269   -3.1213   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -2.4215    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.5891    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8452   -2.7966    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -0.5873   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4050   -1.5722   -2.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.3110   -1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821   -1.7291   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249    0.1286   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5739   -1.4217   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    1.3980   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.0371   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 18  1  0
 18 19  1  6
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 10  1  0
 10 11  1  0
 10 12  1  1
 12 14  1  0
 12 13  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  4  1  0
 20  6  1  0
 10  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  6
 19 45  1  0
 19 46  1  0
 19 47  1  0
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  0
 15 40  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 20 48  1  1
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
M  END


  Mrv1652310101711182D          

 22 24  0  0  0  0            999 V2000
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8124    2.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  2  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(O)=O)C2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)

> <INCHI_KEY>
RSWGJHLUYNHPMX-UHFFFAOYSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.391836412490406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
5.28

> <JCHEM_LOGP>
4.952565060333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589813146961616

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
91.21419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abietic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      12.471  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.471   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.498   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.771  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.391   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.784   2.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.604   1.640   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.516   4.147   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   10   11                                                       
CONECT    6    8   14                                                       
CONECT    7    9   15                                                       
CONECT    8    6   16                                                       
CONECT    9    7   17                                                       
CONECT   10    5   19                                                       
CONECT   11    5   20                                                       
CONECT   12   14   15                                                       
CONECT   13    1    2   14                                                  
CONECT   14    6   12   13                                                  
CONECT   15    7   12   16                                                  
CONECT   16    8   15   19                                                  
CONECT   17    9   19   20                                                  
CONECT   18   20   21   22                                                  
CONECT   19    3   10   16   17                                             
CONECT   20    4   11   17   18                                             
CONECT   21   18                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
1,4a-Dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate	Generator

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid

Traditional Name

abietic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(O)=O)C2CC1

InChI Identifier

InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)

InChI Key

RSWGJHLUYNHPMX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	[email protected]	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	[email protected]	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	[email protected]	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-09	View Spectrum

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

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, CD₃OD, simulated)	[email protected]	Sumner Lab, MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2024-05-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Abies spectabilis	LOTUS Database	35616633
Agathis australis	LOTUS Database	35616633
Cedrus atlantica	LOTUS Database	35616633
Cedrus libani	LOTUS Database	35616633
Juniperus chinensis	LOTUS Database	35616633
Juniperus excelsa	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Juniperus thurifera	LOTUS Database	35616633
Pimenta racemosa	LOTUS Database	35616633
Pinus jeffreyi	LOTUS Database	35616633
Pinus massoniana	LOTUS Database	35616633
Pinus palustris	LOTUS Database	35616633
Pinus pumila	LOTUS Database	35616633
Pinus resinosa	LOTUS Database	35616633
Pinus yunnanensis	LOTUS Database	35616633
Solidago nemoralis	LOTUS Database	35616633
Solidago rugosa	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

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	5.28	ALOGPS
logP	4.95	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.21 m³·mol⁻¹	ChemAxon
Polarizability	36.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0179571

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

Resin acid

METLIN ID

Not Available

PubChem Compound

90895

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for abietic acid (NP0276440)

MOL for NP0276440 (abietic acid)

3D MOL for NP0276440 (abietic acid)

3D SDF for NP0276440 (abietic acid)

3D-SDF for NP0276440 (abietic acid)

PDB for NP0276440 (abietic acid)

3D PDB for NP0276440 (abietic acid)

SMILES for NP0276440 (abietic acid)

INCHI for NP0276440 (abietic acid)

Structure for NP0276440 (abietic acid)

3D Structure for NP0276440 (abietic acid)