NP-MRD: Showing NP-Card for 9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0155019)

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Record Information

Version

2.0

Created at

2022-09-02 12:00:31 UTC

Updated at

2022-09-02 12:00:31 UTC

NP-MRD ID

NP0155019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Description

17-Hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is found in Microtropis fokienensis. 17-Hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151514182D          

 40 44  0  0  0  0            999 V2000
    5.7107   -7.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004151514182D          

 40 44  0  0  0  0            999 V2000
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    4.4407   -4.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -4.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   -3.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475   -2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225   -2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739   -1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988   -1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969   -1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982   -1.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9245   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202   -2.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186   -3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4704   -2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6152   -3.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343   -3.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912   -4.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6604   -0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673   -0.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  7 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0155019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3C4C(CCC4(CCC3(C)C12C)C(O)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O5/c1-20(2)18-28(37)40-27-19-25-31(5,6)26(36)13-14-32(25,7)24-11-10-23-29-22(21(3)4)12-15-35(29,30(38)39)17-16-33(23,8)34(24,27)9/h18,22-27,29,36H,3,10-17,19H2,1-2,4-9H3,(H,38,39)

> <INCHI_KEY>
HDZWXDQALVAKBW-UHFFFAOYSA-N

> <FORMULA>
C35H54O5

> <MOLECULAR_WEIGHT>
554.812

> <EXACT_MASS>
554.397124839

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.01605420094963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
7.469676030000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489376360370326

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.472198735734746

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351484590330164

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
157.89570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      10.660 -13.126   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.870 -11.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.619 -10.459   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.829  -9.137   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.289  -9.161   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.579  -7.792   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.789  -6.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.249  -6.494   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.459  -5.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.919  -5.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.209  -6.708   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.480  -5.744   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.129  -3.873   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.589  -3.897   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.878  -2.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.418  -2.505   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.208  -3.827   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.958  -2.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748  -3.803   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.498  -2.458   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.037  -2.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.828  -3.756   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.368  -3.733   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.380  -2.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.797  -3.178   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.659  -4.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.158  -5.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.408  -6.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.868  -6.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.078  -5.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.328  -6.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.538  -5.125   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.401  -6.659   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.082  -6.287   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      17.611  -6.102   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.477  -7.703   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.037  -1.072   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.166  -0.024   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.566  -0.618   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.330 -11.828   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    9   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30    7   19   33                                             
CONECT   33   32                                                            
CONECT   34   27   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   24   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    2                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
17-Hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate	Generator
17-Hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylate	Generator

Chemical Formula

C₃₅H₅₄O₅

Average Mass

554.8120 Da

Monoisotopic Mass

554.39712 Da

IUPAC Name

17-hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

Traditional Name

17-hydroxy-1,2,14,18,18-pentamethyl-21-[(3-methylbut-2-enoyl)oxy]-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3C4C(CCC4(CCC3(C)C12C)C(O)=O)C(C)=C

InChI Identifier

InChI=1S/C35H54O5/c1-20(2)18-28(37)40-27-19-25-31(5,6)26(36)13-14-32(25,7)24-11-10-23-29-22(21(3)4)12-15-35(29,30(38)39)17-16-33(23,8)34(24,27)9/h18,22-27,29,36H,3,10-17,19H2,1-2,4-9H3,(H,38,39)

InChI Key

HDZWXDQALVAKBW-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
Microtropis fokienensis	LOTUS Database	35616633

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
Steroid ester
18-hydroxysteroid
18-oxosteroid
Hydroxysteroid
Oxosteroid
Steroid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	5.96	ALOGPS
logP	7.47	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.9 m³·mol⁻¹	ChemAxon
Polarizability	65.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0155019)

MOL for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D MOL for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D SDF for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D-SDF for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

PDB for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D PDB for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

SMILES for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

INCHI for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

Structure for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D Structure for NP0155019 (9-hydroxy-5a,5b,8,8,11a-pentamethyl-6-[(3-methylbut-2-enoyl)oxy]-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)