NP-MRD: Showing NP-Card for (1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0250040)

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Record Information

Version

2.0

Created at

2022-09-07 12:46:12 UTC

Updated at

2022-09-07 12:46:12 UTC

NP-MRD ID

NP0250040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid

Description

(1S,4aS,5R,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. (1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid is found in Rhododendron latoucheae. Based on a literature review very few articles have been published on (1S,4aS,5R,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072214462D          

 32 34  0  0  1  0            999 V2000
    2.7565   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -1.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8439   -2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -0.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564   -1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3709   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0854   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5143   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9433   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9433   -0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   -2.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9433   -3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143   -3.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5143   -3.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998   -2.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0854   -3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   -2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564   -3.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -3.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -3.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.9291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 28  1  1  0  0  0
 12 32  1  0  0  0  0
  6 32  1  0  0  0  0
M  END


  Mrv1652309072214462D          

 32 34  0  0  1  0            999 V2000
    2.7565   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -1.3770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8439   -2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0369   -0.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -0.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564   -1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3709   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0854   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5143   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9433   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9433   -0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2288   -2.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9433   -3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143   -3.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5143   -3.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998   -2.7541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0854   -3.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   -2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6564   -3.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -2.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -3.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130   -2.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -3.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420   -1.9291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 28  1  1  0  0  0
 12 32  1  0  0  0  0
  6 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250040

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCO[C@]1(O)C=C(CO)[C@@H]2[C@H]1C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O12/c1-2-3-4-30-20(28)5-9(6-21)12-13(20)10(17(26)27)8-29-18(12)32-19-16(25)15(24)14(23)11(7-22)31-19/h5,8,11-16,18-19,21-25,28H,2-4,6-7H2,1H3,(H,26,27)/t11-,12-,13-,14-,15+,16-,18+,19+,20-/m1/s1

> <INCHI_KEY>
KZMTYWZAATUHQK-DRVWOCIPSA-N

> <FORMULA>
C20H30O12

> <MOLECULAR_WEIGHT>
462.448

> <EXACT_MASS>
462.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.93435913111027

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aS,5R,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_LOGP>
-2.083825288

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.294311046459978

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.316945104810347

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7480071334905203

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
105.32330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5R,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.145  -1.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.479  -2.570   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.813  -1.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.147  -2.570   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.480  -1.800   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.814  -2.570   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.909  -3.816   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.440  -1.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.972  -1.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.002  -0.180   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.509  -0.500   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.292  -2.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.626  -3.601   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.959  -2.831   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.293  -3.601   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.627  -2.831   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.960  -3.601   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.294  -2.831   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.294  -1.291   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.960  -5.141   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.294  -5.911   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.627  -5.911   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.627  -7.451   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.293  -5.141   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.959  -5.911   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.626  -5.141   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.292  -5.911   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.958  -5.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.625  -5.911   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.291  -5.141   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      11.625  -7.451   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.958  -3.601   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   32                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   32                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   12    6                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Value	Source
(1S,4AS,5R,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,7ah-cyclopenta[c]pyran-4-carboxylate	Generator

Chemical Formula

C₂₀H₃₀O₁₂

Average Mass

462.4480 Da

Monoisotopic Mass

462.17373 Da

IUPAC Name

(1S,4aS,5R,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid

Traditional Name

(1S,4aS,5R,7aS)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCO[C@]1(O)C=C(CO)[C@@H]2[C@H]1C(=CO[C@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C20H30O12/c1-2-3-4-30-20(28)5-9(6-21)12-13(20)10(17(26)27)8-29-18(12)32-19-16(25)15(24)14(23)11(7-22)31-19/h5,8,11-16,18-19,21-25,28H,2-4,6-7H2,1H3,(H,26,27)/t11-,12-,13-,14-,15+,16-,18+,19+,20-/m1/s1

InChI Key

KZMTYWZAATUHQK-DRVWOCIPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rhododendron latoucheae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
Hexose monosaccharide
Glycosyl compound
Iridoid-skeleton
O-glycosyl compound
Bicyclic monoterpenoid
Monoterpenoid
Monosaccharide
Oxane
Vinylogous ester
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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
logP	-2.1	ChemAxon
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.32 m³·mol⁻¹	ChemAxon
Polarizability	45.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162924466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid (NP0250040)

MOL for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D MOL for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D SDF for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D-SDF for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

PDB for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D PDB for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

SMILES for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

INCHI for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

Structure for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)

3D Structure for NP0250040 ((1s,4as,5r,7as)-5-butoxy-5-hydroxy-7-(hydroxymethyl)-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,7ah-cyclopenta[c]pyran-4-carboxylic acid)