NP-MRD: Showing NP-Card for (2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate (NP0240280)

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Record Information

Version

2.0

Created at

2022-09-07 00:03:56 UTC

Updated at

2022-09-07 00:03:56 UTC

NP-MRD ID

NP0240280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

Description

(2R,2aS,4aR,6R,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety. (2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate is found in Armillaria heimii. Based on a literature review very few articles have been published on (2R,2aS,4aR,6R,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202032D          

 32 35  0  0  1  0            999 V2000
   -1.1423   -1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    0.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4133    0.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -0.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092   -0.6934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1480    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -0.4336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0897    0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -0.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2455    0.1279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1041    0.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862   -0.2354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2702    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607    0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5303   -2.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8032   -1.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 31 32  1  1  0  0  0
M  END

     RDKit          3D

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   -1.7271   -0.3755    2.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6470   -1.0295    0.2681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8362   -1.3414    1.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2237   -0.3608   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517    0.6038    0.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0280    1.2062    1.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    1.1615   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260    0.3310   -1.1893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9274   -0.3028   -2.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1227   -1.8311   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9667   -1.9672   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9228   -2.2855    1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0485    1.4483    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 59  1  0
 32 60  1  0
M  END


  Mrv1652309072202032D          

 32 35  0  0  1  0            999 V2000
   -1.1423   -1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -0.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5303   -2.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8032   -1.6935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0240280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)[C@@](C)(CO)C[C@@]3(O)C=C(C=O)[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O9/c1-11-4-13(26)5-14(27)16(11)19(29)32-15-7-21(3)17-18(28)20(2,10-25)9-22(17,30)6-12(8-24)23(15,21)31/h4-6,8,15,17-18,25-28,30-31H,7,9-10H2,1-3H3/t15-,17-,18-,20-,21-,22+,23+/m1/s1

> <INCHI_KEY>
DPRIWMJLDVLVPY-BLYPLLHESA-N

> <FORMULA>
C23H28O9

> <MOLECULAR_WEIGHT>
448.468

> <EXACT_MASS>
448.173332482

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.784176500356274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2aS,4aR,6R,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_LOGP>
0.556157684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.553185883179232

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697497145662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7840343584588307

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
112.68929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2aS,4aR,6R,7R,7aS,7bR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <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      -2.132  -3.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.180  -2.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.681  -2.666   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.729  -1.538   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.230  -1.881   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.275  -0.066   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.774   0.277   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.321   1.749   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.726  -0.852   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.225  -0.509   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.771   0.963   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.177  -1.637   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.324  -1.294   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.143   0.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.447  -0.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.901   0.662   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.986  -0.867   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.058   0.239   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.794   1.756   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.441  -0.439   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.971   1.006   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.934  -0.815   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.007   0.290   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.223  -1.964   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.706  -2.228   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.564  -3.507   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.887  -3.532   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.348  -3.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.529  -4.779   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.990  -4.722   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.628  -2.113   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.499  -3.161   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   31                                             
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   24                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   20   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   13   15   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
(2R,2AS,4ar,6R,7R,7as,7BR)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1H,2H,2ah,4ah,5H,6H,7H,7ah,7BH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₃H₂₈O₉

Average Mass

448.4680 Da

Monoisotopic Mass

448.17333 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(O)=C1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)[C@@](C)(CO)C[C@@]3(O)C=C(C=O)[C@]12O

InChI Identifier

InChI=1S/C23H28O9/c1-11-4-13(26)5-14(27)16(11)19(29)32-15-7-21(3)17-18(28)20(2,10-25)9-22(17,30)6-12(8-24)23(15,21)31/h4-6,8,15,17-18,25-28,30-31H,7,9-10H2,1-3H3/t15-,17-,18-,20-,21-,22+,23+/m1/s1

InChI Key

DPRIWMJLDVLVPY-BLYPLLHESA-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
Armillaria heimii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as melleolides and analogues. Melleolides and analogues are compounds with a structure characterized by the presence of a 2-hydroxy-4-methoxy-6-methylbenzoic acid derivative linked to a 3,6,6,7b-tetramethyl-cyclobuta[e]indene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Melleolides and analogues

Alternative Parents

Substituents

Melleolide-skeleton
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
M-cresol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Vinylogous acid
Cyclic alcohol
Secondary alcohol
Cyclobutanol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Primary alcohol
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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

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

14166110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate (NP0240280)

MOL for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

3D MOL for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

3D SDF for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

3D-SDF for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

PDB for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

3D PDB for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

SMILES for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

INCHI for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

Structure for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)

3D Structure for NP0240280 ((2r,2as,4ar,6r,7r,7as,7br)-3-formyl-2a,4a,7-trihydroxy-6-(hydroxymethyl)-6,7b-dimethyl-1h,2h,5h,7h,7ah-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate)