NP-MRD: Showing NP-Card for 9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate (NP0211911)

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Record Information

Version

2.0

Created at

2022-09-05 10:23:11 UTC

Updated at

2022-09-05 10:23:11 UTC

NP-MRD ID

NP0211911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate

Description

8-Acetylegelolide, also known as 3-oxa-achillicin, belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 8-Acetylegelolide is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 8-acetylegelolide has been detected, but not quantified in, herbs and spices. 9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate is found in Achillea collina and Achillea millefolium. This could make 8-acetylegelolide a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.3758   -1.1756    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -0.5642    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6514   -0.1254   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.4530    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    0.1379   -1.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2652   -0.9788   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.9057   -0.8313 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0282   -3.0304   -1.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163   -2.4797    0.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -1.2822   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7685   -1.8403    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756   -1.0066    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    0.0816    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817    1.2420    1.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.0566    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    0.9765    0.6760 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0522    2.2578    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    3.2276    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    4.4441    0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277    2.5943   -0.7389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9708    2.7037   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.1962   -0.7413 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7672   -0.4191    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -1.7821    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242   -1.8417    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308    0.4770   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -0.5399   -2.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.5599   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854   -2.6483   -2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -3.9137   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -3.4004   -2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232   -3.4498    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -2.8009   -0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    1.5388    2.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    0.9527    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969    2.1243    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.7072    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3395    3.0527   -1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    2.2471    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476    2.3253   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    3.7934   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    1.1739   -1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 20  1  0
 20 22  1  0
 22 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  7  1  0
  7  8  1  0
  7  9  1  1
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 18 20  1  0
 10 15  1  0
  5 22  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 20 38  1  6
 22 42  1  6
 16 37  1  1
 14 34  1  0
 14 35  1  0
 14 36  1  0
 11 33  1  0
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  6 27  1  0
  6 28  1  0
  5 26  1  6
  1 23  1  0
  1 24  1  0
  1 25  1  0
M  END


  Mrv0541 05061310002D          

 22 24  0  0  0  0            999 V2000
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  2  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  6  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(OC1=O)C1=C(C)OC=C1C(C)(O)CC2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3

> <INCHI_KEY>
KOUVNGDGNNAPQW-UHFFFAOYSA-N

> <FORMULA>
C16H20O6

> <MOLECULAR_WEIGHT>
308.3264

> <EXACT_MASS>
308.125988372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.429311731705297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.7487567983333341

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.80574782262265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584566169665853

> <JCHEM_POLAR_SURFACE_AREA>
85.97000000000001

> <JCHEM_REFRACTIVITY>
75.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.616   1.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.150  -3.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.507   5.824   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.001   2.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.691  -1.610   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.711   4.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.343   0.879   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.145   5.426   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.766  -2.160   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.803   3.882   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.176  -1.200   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.482   3.341   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.455  -1.610   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   16                                                            
CONECT    5   11   16                                                       
CONECT    6   10   20                                                       
CONECT    7    1   12   15                                                  
CONECT    8    2   13   20                                                  
CONECT    9    3   17   21                                                  
CONECT   10    6   13   16                                                  
CONECT   11    5   12   21                                                  
CONECT   12    7   11   14                                                  
CONECT   13    8   10   14                                                  
CONECT   14   12   13   22                                                  
CONECT   15    7   18   22                                                  
CONECT   16    4    5   10   19                                             
CONECT   17    9                                                            
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20    6    8                                                       
CONECT   21    9   11                                                       
CONECT   22   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

View in JSmol

Synonyms

Value	Source
3-Oxa-achillicin	HMDB
3-Oxaachillicin	HMDB
8-Acetylegeloide	HMDB
9-Hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetic acid	Generator

Chemical Formula

C₁₆H₂₀O₆

Average Mass

308.3264 Da

Monoisotopic Mass

308.12599 Da

IUPAC Name

9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate

Traditional Name

9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC1C2C(OC1=O)C1=C(C)OC=C1C(C)(O)CC2OC(C)=O

InChI Identifier

InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3

InChI Key

KOUVNGDGNNAPQW-UHFFFAOYSA-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
Achillea collina	LOTUS Database	35616633
Achillea millefolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloheptafurans. These are organic heterocyclic compounds containing a cycloheptane derivative fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Cycloheptafurans

Sub Class

Not Available

Direct Parent

Cycloheptafurans

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic 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	1.72	ALOGPS
logP	0.75	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	13.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.97 m³·mol⁻¹	ChemAxon
Polarizability	31.43 Å³	ChemAxon
Number of Rings	3	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

HMDB0037772

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB016914

KNApSAcK ID

C00034766

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

131752229

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate (NP0211911)

MOL for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

3D MOL for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

3D SDF for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

3D-SDF for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

PDB for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

3D PDB for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

SMILES for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

INCHI for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

Structure for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)

3D Structure for NP0211911 (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.0²,⁶]trideca-1(13),10-dien-7-yl acetate)