NP-MRD: Showing NP-Card for (1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate (NP0304114)

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Record Information

Version

2.0

Created at

2022-09-10 18:58:05 UTC

Updated at

2022-09-10 18:58:05 UTC

NP-MRD ID

NP0304114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate

Description

Botryenalol belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). (1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate is found in Botrytis cinerea. (1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate was first documented in 2019 (PMID: 31444403). Based on a literature review very few articles have been published on Botryenalol.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.5407   -1.8824    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -1.1352    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.1273    2.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -0.4613   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    0.2445    0.3062 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7722    1.7361    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    2.5489    0.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3180    3.6341   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776    1.8060    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    2.4753    1.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    3.6639    1.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073    0.5712    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -0.0176   -0.5253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0855   -1.3858   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196   -2.4666   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -1.4469   -2.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -1.7433   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9628   -0.4318    0.3255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5705   -0.6507    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800   -0.2314   -0.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.9759   -0.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -2.4024   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860   -2.6368    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.1234    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    0.1412    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    2.0343    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    1.8855   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    3.1089    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240    3.8285   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    4.5816   -0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4918    3.3291   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    1.9823    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    0.6233   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -2.7853    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8577   -2.2680   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -3.3734   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.4381   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.1200   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -1.8738   -2.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -2.2682    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995   -2.3916   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561   -0.1889    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -1.7347    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207   -0.1451    2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.0197   -0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -0.3685   -1.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3986    0.9474    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 13  1  0
 13 12  1  0
 12  9  2  0
  9 10  1  0
 10 11  2  0
 12 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 18 17  1  0
 17 14  1  0
 14 15  1  0
 14 16  1  0
  9  7  1  0
 14 13  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  7 28  1  1
  6 26  1  0
  6 27  1  0
  5 25  1  1
  1 22  1  0
  1 23  1  0
  1 24  1  0
 13 33  1  6
 10 32  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 17 40  1  0
 17 41  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
M  END


  Mrv1652309102220582D          

 21 22  0  0  1  0            999 V2000
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1726   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.3268    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 13 12  1  6  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(C)=O)[C@@H]2C(=C1C=O)[C@@](C)(CO)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,10,13,15,19H,6,8-9H2,1-5H3/t10-,13+,15-,17-/m1/s1

> <INCHI_KEY>
DSVSTMJOGQEZJX-BYLNDYCFSA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.391

> <EXACT_MASS>
294.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.647014554298224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4S,6R)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate

> <JCHEM_LOGP>
1.4058920676666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.51374681647739

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2618232013914934

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
80.5405

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,4S,6R)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.788   3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.989   2.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.949   3.423   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.189  -1.518   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.627  -1.986   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.086  -2.477   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   18                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₄

Average Mass

294.3910 Da

Monoisotopic Mass

294.18311 Da

IUPAC Name

(1S,3aS,4S,6R)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-2,3,3a,4,5,6-hexahydro-1H-inden-4-yl acetate

Traditional Name

(1S,3aS,4S,6R)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(C)=O)[C@@H]2C(=C1C=O)[C@@](C)(CO)CC2(C)C

InChI Identifier

InChI=1S/C17H26O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,10,13,15,19H,6,8-9H2,1-5H3/t10-,13+,15-,17-/m1/s1

InChI Key

DSVSTMJOGQEZJX-BYLNDYCFSA-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
Botrytis cinerea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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	1.41	ChemAxon
pKa (Strongest Acidic)	18.51	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	80.54 m³·mol⁻¹	ChemAxon
Polarizability	32.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00021660

Chemspider ID

24699160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15786208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Medina RP, Araujo AR, Batista JM Jr, Cardoso CL, Seidl C, Vilela AFL, Domingos HV, Costa-Lotufo LV, Andersen RJ, Silva DHS: Botryane terpenoids produced by Nemania bipapillata, an endophytic fungus isolated from red alga Asparagopsis taxiformis - Falkenbergia stage. Sci Rep. 2019 Aug 23;9(1):12318. doi: 10.1038/s41598-019-48655-7. [PubMed:31444403 ]
LOTUS database [Link]

Showing NP-Card for (1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate (NP0304114)

MOL for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

3D MOL for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

3D SDF for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

3D-SDF for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

PDB for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

3D PDB for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

SMILES for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

INCHI for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

Structure for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)

3D Structure for NP0304114 ((1s,3as,4s,6r)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2h-inden-4-yl acetate)