NP-MRD: Showing NP-Card for (1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one (NP0235322)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 17:52:47 UTC

Updated at

2022-09-06 17:52:47 UTC

NP-MRD ID

NP0235322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one

Description

Cyclopinol belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. (1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one is found in Caloboletus calopus. Based on a literature review very few articles have been published on Cyclopinol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.1966   -0.2730    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655   -0.2569    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    0.8197    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    0.6055    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    0.1362   -0.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8721   -0.9277   -0.7089 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6727   -0.4970   -1.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824   -1.4360    0.3401 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5814   -2.5309   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.4697    0.0395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3134    0.0732    0.9658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0710    0.0009    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -0.7213    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763   -0.4086   -0.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2668   -0.3125   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -0.3637   -2.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -0.1538   -1.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5438    1.2046   -1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    1.3372   -0.9218 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6695    1.6808   -2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    2.4914   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5710   -1.3170    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653   -0.0222   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    0.4414    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    1.7665    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2400    1.6039    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -0.0487    2.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021   -1.8207   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -1.2969   -2.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -1.7462    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417   -2.9405    0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.5797    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    1.1167    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6160    0.9387    2.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -0.0471    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5412   -0.9101    2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115   -0.5440    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -1.7961    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.7196   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293    1.8160   -1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841    2.7369   -2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    1.1207   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    3.2498   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19  5  1  0
  5  4  1  1
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  8  1  0
  8  9  1  0
  8  6  1  0
  6  7  1  0
  5 10  1  0
 10 11  1  0
 10 17  1  0
  6  5  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 11 33  1  6
 13 37  1  0
 13 38  1  0
 17 39  1  6
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
  4 26  1  0
  4 27  1  0
  3 25  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  8 30  1  1
  9 31  1  0
  6 28  1  6
  7 29  1  0
 10 32  1  6
M  END


  Mrv1652309062219522D          

 21 23  0  0  1  0            999 V2000
    4.3850   -0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9573   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    0.8543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0258    1.2368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0601    2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.7950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4535    1.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2406   -0.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7667   -0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989    0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    1.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.1859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4436    1.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    1.6777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5381    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    2.2733    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0235322

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-12,16-17,19H,5-6H2,1-3H3/t8-,9+,10+,11+,12+,14-,15+/m1/s1

> <INCHI_KEY>
ACFYJUDPZWXDFR-SWXINMIGSA-N

> <FORMULA>
C15H22O6

> <MOLECULAR_WEIGHT>
298.335

> <EXACT_MASS>
298.141638428

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.19423728731291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2'R,3'aR,4'S,5S,6R,7'aS)-2',5,6-trihydroxy-2',4,4'-trimethyl-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one

> <JCHEM_LOGP>
-0.1489817230000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.321534468669284

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.727510818477164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4078800958839244

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
73.40790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2'R,3'aR,4'S,5S,6R,7'aS)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.185  -0.879   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.885  -0.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.520  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.220   0.056   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.284   1.595   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.648   2.309   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.712   3.847   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.949   1.484   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.313   2.198   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.852   1.027   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.316  -0.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.298  -1.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.797  -0.674   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.185   0.513   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.352   1.956   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.630   3.143   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.870   2.214   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.695   3.514   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.186   3.132   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.738   4.570   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.252   4.244   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10   19                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    5   20   21                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₆

Average Mass

298.3350 Da

Monoisotopic Mass

298.14164 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1COC(=O)[C@H]2O[C@@](C)(O)[C@@]3(CC=C(C)[C@H](O)[C@@H]3O)[C@@H]12

InChI Identifier

InChI=1S/C15H22O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-12,16-17,19H,5-6H2,1-3H3/t8-,9+,10+,11+,12+,14-,15+/m1/s1

InChI Key

ACFYJUDPZWXDFR-SWXINMIGSA-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
Caloboletus calopus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Delta valerolactone
Delta_valerolactone
Oxane
Pyran
Furan
Oxolane
1,2-diol
Carboxylic acid ester
Hemiacetal
Lactone
Secondary alcohol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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

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

28284800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101461293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one (NP0235322)

MOL for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

3D MOL for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

3D SDF for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

3D-SDF for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

PDB for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

3D PDB for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

SMILES for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

INCHI for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

Structure for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)

3D Structure for NP0235322 ((1s,2'r,3'ar,4's,5s,6r,7'as)-2',5,6-trihydroxy-2',4,4'-trimethyl-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-7'-one)