NP-MRD: Showing NP-Card for 6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid (NP0196334)

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Record Information

Version

2.0

Created at

2022-09-04 14:24:47 UTC

Updated at

2022-09-04 14:24:47 UTC

NP-MRD ID

NP0196334

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid

Description

Ganoderic acid alpha, also known as ganoderate a, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid alpha is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ganoderic acid alpha has been detected, but not quantified in, mushrooms. This could make ganoderic acid alpha a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061306522D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 05061306522D          

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    1.5545    3.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    7.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488    4.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    3.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951    8.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    7.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419    5.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    5.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    4.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    7.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8541    8.8432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    5.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124    3.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    2.6172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    4.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17  3  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30  6  1  0  0  0  0
 30 10  1  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 19  1  0  0  0  0
 31 27  1  0  0  0  0
 32  8  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  1  0  0  0  0
 33 17  2  0  0  0  0
 34 18  2  0  0  0  0
 35 20  2  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 26  2  0  0  0  0
 39 28  2  0  0  0  0
 40 28  1  0  0  0  0
 41 17  1  0  0  0  0
 41 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196334

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)

> <INCHI_KEY>
QVALJVWVGGEFKU-UHFFFAOYSA-N

> <FORMULA>
C32H46O9

> <MOLECULAR_WEIGHT>
574.7022

> <EXACT_MASS>
574.31418307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
61.97606344402292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.0293488539999975

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.592908533682035

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196718303930791

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785799997740134

> <JCHEM_POLAR_SURFACE_AREA>
155.26999999999998

> <JCHEM_REFRACTIVITY>
149.419

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.099   6.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.569   8.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.531   8.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.351  16.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.234  17.111   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.579  11.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.332   8.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.091  12.512   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.640  13.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.609  12.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.568   6.425   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.235   6.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.480   9.641   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.121  14.859   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.234   7.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.569   7.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.500   7.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.902   7.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.234   8.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090  13.714   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.627  14.539   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.164  15.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.004  11.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.566  12.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.072  11.929   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.548  10.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.518   9.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.903   6.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.658  15.683   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.103  13.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.012   9.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.536  11.105   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.976   6.071   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.902   8.735   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.416  14.035   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.194  16.507   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.910  12.351   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.055  10.145   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.236   7.195   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.903   4.885   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.994   7.856   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   10   22                                                       
CONECT   10    9   30                                                       
CONECT   11   15   18                                                       
CONECT   12   16   18                                                       
CONECT   13   19   23                                                       
CONECT   14   20   21                                                       
CONECT   15    1   11   19                                                  
CONECT   16    2   12   28                                                  
CONECT   17    3   33   41                                                  
CONECT   18   11   12   34                                                  
CONECT   19   13   15   31                                                  
CONECT   20   14   24   35                                                  
CONECT   21   14   29   30                                                  
CONECT   22    9   29   36                                                  
CONECT   23   13   32   37                                                  
CONECT   24   20   25   32                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   31   41                                                  
CONECT   28   16   39   40                                                  
CONECT   29    4    5   21   22                                             
CONECT   30    6   10   21   25                                             
CONECT   31    7   19   27   32                                             
CONECT   32    8   23   24   31                                             
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   20                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   26                                                            
CONECT   39   28                                                            
CONECT   40   28                                                            
CONECT   41   17   27                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
Ganoderate a	Generator
Ganoderate alpha	Generator
Ganoderate α	Generator
Ganoderic acid a	Generator
Ganoderic acid α	Generator
(-)-Ganoderic acid alpha	HMDB
6-[16-(Acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₂H₄₆O₉

Average Mass

574.7022 Da

Monoisotopic Mass

574.31418 Da

IUPAC Name

6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

6-[16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)

InChI Key

QVALJVWVGGEFKU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
7-oxosteroid
Oxosteroid
11-oxosteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Alpha-acyloxy ketone
Cyclohexenone
Keto acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
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	3.4	ALOGPS
logP	3.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.42 m³·mol⁻¹	ChemAxon
Polarizability	61.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0033024

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011016

KNApSAcK ID

C00040962

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

131751361

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid (NP0196334)

MOL for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D MOL for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D SDF for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D-SDF for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

PDB for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D PDB for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

SMILES for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

INCHI for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

Structure for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D Structure for NP0196334 (6-[11-(acetyloxy)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-4,10-dioxo-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)