NP-MRD: Showing NP-Card for 7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde (NP0219974)

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Record Information

Version

2.0

Created at

2022-09-05 21:09:22 UTC

Updated at

2022-09-05 21:09:22 UTC

NP-MRD ID

NP0219974

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde

Description

8,13-Abietadien-18-al, also known as palustral, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 8,13-Abietadien-18-al is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 8,13-Abietadien-18-al has been detected, but not quantified in, fruits and herbs and spices. 7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde is found in Abies sibirica, Juniperus sabina, Larix gmelinii, Larix gmelinii, Larix kaempferi, Pinus koraiensis and Pinus sibirica. This could make 8,13-abietadien-18-al a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.2427    0.5110   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681   -0.2505    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.5159    2.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -0.3588    0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    0.1983    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    0.1778    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3744   -0.4493   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.1015   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -1.0835   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510   -0.5066   -0.7534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2001   -1.7394   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.6634   -1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    0.6764   -2.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128    0.2216   -1.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288    0.1132    0.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3907    1.5009    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.6521    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667   -0.2618    0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -0.5902    0.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4487   -0.2630    1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    0.8125    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566    1.1743   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0443    1.0733    0.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7294   -0.1878   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -1.2719    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    1.5459    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.0104    3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    0.5408    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.7266    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526   -2.1912   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.6811   -2.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -2.1420   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075   -0.6832   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -1.7907   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -1.6393   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.6686   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9687    1.6292   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.4661   -2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031    0.0165   -3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    1.7072   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.6997   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    1.0072   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    1.5466    1.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059    2.1986    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4675    1.8201    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -1.5579    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -1.6858    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8819   -1.1744    2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -0.0722    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    0.9671    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    1.7576    1.2530 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
  7 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 17 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
  9  4  1  0
 19 10  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  1
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv0541 05061310352D          

 21 23  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
    1.8742    1.9394    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
    1.7309   -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
    1.3184    0.4125    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
    5.0309    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
    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
    1.7309    1.1270    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
    0.3237    0.8788    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
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19  3  1  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  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 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0219974

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3

> <INCHI_KEY>
MDWQSNIQXHNTCK-UHFFFAOYSA-N

> <FORMULA>
C20H30O

> <MOLECULAR_WEIGHT>
286.4516

> <EXACT_MASS>
286.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
35.49926059353054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene-1-carbaldehyde

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.7502909833333335

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.09738789241004

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
90.02219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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       3.499   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.311  -0.564   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       2.461   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.771  -0.564   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       1.784   2.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.701   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.541   0.770   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
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   10   11                                                       
CONECT    6    8   15                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   18                                                       
CONECT   10    5   19                                                       
CONECT   11    5   20                                                       
CONECT   12   15   16                                                       
CONECT   13   19   21                                                       
CONECT   14    1    2   15                                                  
CONECT   15    6   12   14                                                  
CONECT   16    7   12   17                                                  
CONECT   17    8   16   20                                                  
CONECT   18    9   19   20                                                  
CONECT   19    3   10   13   18                                             
CONECT   20    4   11   17   18                                             
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Value	Source
Palustral	HMDB

Chemical Formula

C₂₀H₃₀O

Average Mass

286.4516 Da

Monoisotopic Mass

286.22967 Da

IUPAC Name

1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,9,10,10a-decahydrophenanthrene-1-carbaldehyde

Traditional Name

7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(CC1)C1(C)CCCC(C)(C=O)C1CC2

InChI Identifier

InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3

InChI Key

MDWQSNIQXHNTCK-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
Abies sibirica	LOTUS Database	35616633
Juniperus sabina	LOTUS Database	35616633
Larix gmelini	LOTUS Database	35616633
Larix gmelinii var. olgensis	LOTUS Database	35616633
Larix kaempferi	LOTUS Database	35616633
Pinus koraiensis	LOTUS Database	35616633
Pinus sibirica	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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a diterpenoid (CPD-8716 )
an aldehyde (CPD-8716 )

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	5.23	ALOGPS
logP	4.75	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.02 m³·mol⁻¹	ChemAxon
Polarizability	35.5 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

HMDB0038709

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018117

KNApSAcK ID

Not Available

Chemspider ID

24785247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14241162

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde (NP0219974)

MOL for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

3D MOL for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

3D SDF for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

3D-SDF for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

PDB for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

3D PDB for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

SMILES for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

INCHI for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

Structure for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)

3D Structure for NP0219974 (7-isopropyl-1,4a-dimethyl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde)