NP-MRD: Showing NP-Card for 3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (NP0331027)

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Record Information

Version

2.0

Created at

2022-09-12 16:57:42 UTC

Updated at

2022-09-12 16:57:42 UTC

NP-MRD ID

NP0331027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Description

3-[(3S,3aR,5aS,6R,7R,9aR,9bR)-3-[(2S,5R)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is found in Aglaia lawii. Based on a literature review very few articles have been published on 3-[(3S,3aR,5aS,6R,7R,9aR,9bR)-3-[(2S,5R)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218572D          

 36 39  0  0  1  0            999 V2000
    6.0207    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9692   -0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9112   -0.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122218572D          

 36 39  0  0  1  0            999 V2000
    6.0207    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2620   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4263   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511   -0.9458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2685   -0.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477   -1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -1.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8084    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4214   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738   -2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7449   -2.7895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  2  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 15 25  1  1  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  6  0  0  0
 10 30  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@H](CC[C@@]23C)[C@]2(C)CC[C@@](O)(O2)C(C)(C)O)[C@@]1(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O6/c1-24(2,33)21-12-16-28(7)22(26(21,5)14-13-23(31)32)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(35,36-29)25(3,4)34/h19-22,33-35H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22+,26+,27-,28-,29+,30-/m1/s1

> <INCHI_KEY>
GOGUYBVFXPYHRJ-DTRCWYJLSA-N

> <FORMULA>
C30H52O6

> <MOLECULAR_WEIGHT>
508.74

> <EXACT_MASS>
508.376389394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
58.65375066525403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,3aR,5aS,6R,7R,9aR,9bR)-3-[(2S,5R)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

> <JCHEM_LOGP>
4.5692376506666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.996701894569338

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.875520673257863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.672988137928986

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
139.89570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,3aR,5aS,6R,7R,9aR,9bR)-3-[(2S,5R)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      11.239   2.213   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.191   0.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.730   0.626   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.143  -0.865   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.845   2.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.662  -2.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.685   0.204   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.794  -0.226   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.842  -1.766   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.368  -1.557   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.209  -3.261   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.576  -4.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.705  -2.894   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.287  -3.628   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.607  -2.287   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.242   2.392   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.120  -1.444   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.846  -2.127   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.182  -2.892   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.188  -4.432   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.524  -5.197   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.857  -5.207   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   26                                                  
CONECT   15   14   16   17   25                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   19   15                                                       
CONECT   26   14   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   13    8   29                                             
CONECT   29   28                                                            
CONECT   30   10    5   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
3-[(3S,3AR,5as,6R,7R,9ar,9BR)-3-[(2S,5R)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate	Generator

Chemical Formula

C₃₀H₅₂O₆

Average Mass

508.7400 Da

Monoisotopic Mass

508.37639 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@H](CC[C@@]23C)[C@]2(C)CC[C@@](O)(O2)C(C)(C)O)[C@@]1(C)CCC(O)=O

InChI Identifier

InChI=1S/C30H52O6/c1-24(2,33)21-12-16-28(7)22(26(21,5)14-13-23(31)32)10-9-19-20(11-15-27(19,28)6)29(8)17-18-30(35,36-29)25(3,4)34/h19-22,33-35H,9-18H2,1-8H3,(H,31,32)/t19-,20+,21+,22+,26+,27-,28-,29+,30-/m1/s1

InChI Key

GOGUYBVFXPYHRJ-DTRCWYJLSA-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
Aglaia lawii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Carbocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Tertiary alcohol
Tetrahydrofuran
Hemiacetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

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

163082730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (NP0331027)

MOL for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D MOL for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D SDF for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D-SDF for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

PDB for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D PDB for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

SMILES for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

INCHI for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

Structure for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)

3D Structure for NP0331027 (3-[(3s,3ar,5as,6r,7r,9ar,9br)-3-[(2s,5r)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(2-hydroxypropan-2-yl)-6,9a,9b-trimethyl-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid)