NP-MRD: Showing NP-Card for methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate (NP0305697)

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Record Information

Version

1.0

Created at

2022-09-10 21:44:09 UTC

Updated at

2022-09-10 21:44:09 UTC

NP-MRD ID

NP0305697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate

Description

Davidianone B belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate is found in Ulmus davidiana. It was first documented in 2022 (PMID: 36116066). Based on a literature review a significant number of articles have been published on Davidianone B (PMID: 36115988) (PMID: 36115982) (PMID: 36115973) (PMID: 36115970).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.1191   -1.7760    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -1.7316    0.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.5176    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    0.4272    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679   -0.6072    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -1.8714    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.0257    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.9325    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.3335   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.4546   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564    1.7964   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4794    2.0262   -0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.8897   -0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    4.0382   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    2.6451   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    3.7287   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.4117   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    1.1799   -0.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4348   -0.0982   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.1410    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901   -2.5089    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115   -2.7057    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828   -1.5167   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -0.9487    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -2.7202    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -2.9904    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    3.9404    0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584    4.6446   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282    3.3774   -1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.2669   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7068   -3.2619   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -2.7963    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2646   -2.4767   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8 20  1  0
 20 21  1  0
 20 19  2  0
 19 18  1  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 15 13  1  0
 13 14  2  0
 13 11  1  0
 11 12  2  0
 11 10  1  0
 10  9  2  0
 10  5  1  0
  9  8  1  0
  9 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  6 25  1  0
  7 26  1  0
 21 31  1  0
 21 32  1  0
 21 33  1  0
 19 30  1  0
 16 27  1  0
 16 28  1  0
 16 29  1  0
M  END


  Mrv1652309102223442D          

 21 23  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C2C(C)=COC3=C(C)C(=O)C(=O)C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O5/c1-7-6-21-15-8(2)13(17)14(18)11-10(16(19)20-3)5-4-9(7)12(11)15/h4-6H,1-3H3

> <INCHI_KEY>
REFHAZQNBXROMT-UHFFFAOYSA-N

> <FORMULA>
C16H12O5

> <MOLECULAR_WEIGHT>
284.267

> <EXACT_MASS>
284.068473486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.577031095170454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate

> <JCHEM_LOGP>
2.3985692606666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.260997819981103

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
76.8756

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate

> <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      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    8   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂O₅

Average Mass

284.2670 Da

Monoisotopic Mass

284.06847 Da

IUPAC Name

methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate

Traditional Name

methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C2C(C)=COC3=C(C)C(=O)C(=O)C1=C23

InChI Identifier

InChI=1S/C16H12O5/c1-7-6-21-15-8(2)13(17)14(18)11-10(16(19)20-3)5-4-9(7)12(11)15/h4-6H,1-3H3

InChI Key

REFHAZQNBXROMT-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
Ulmus davidiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids and derivatives

Alternative Parents

Substituents

1-naphthalenecarboxylic acid or derivatives
Naphthoquinone
Isochromene
Benzopyran
2-benzopyran
Quinone
Aryl ketone
Vinylogous ester
Methyl ester
Ketone
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

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	2.4	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.88 m³·mol⁻¹	ChemAxon
Polarizability	28.58 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00058448

Chemspider ID

8668680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10493278

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu H, Shu F, Xu H, Ji C, Wang Y, Lou X, Luo P, Xiao S, Xia Z, Lv K: Ablative fractional carbon dioxide laser improves quality of life in patients with extensive burn scars: A nested case-control study. Lasers Surg Med. 2022 Sep 18. doi: 10.1002/lsm.23603. [PubMed:36116066 ]
Gao M, Wang J, Jiang L, Pan X, Canavese F, Li Y, Wang W, Zhou Z, Zhu W: Magnetic resonance imaging R2* sequences can better detect microstructural cartilage changes than T2 mapping in cynomolgus monkeys with limited knee kinematics: preliminary imaging findings. BMC Musculoskelet Disord. 2022 Sep 17;23(1):870. doi: 10.1186/s12891-022-05817-5. [PubMed:36115988 ]
Gholami A, Dabbaghmanesh MH, Ghasemi Y, Koohpeyma F, Talezadeh P, Montazeri-Najafabady N: The ameliorative role of specific probiotic combinations on bone loss in the ovariectomized rat model. BMC Complement Med Ther. 2022 Sep 17;22(1):241. doi: 10.1186/s12906-022-03713-y. [PubMed:36115982 ]
Hardie P, Murray A, Jarvis S, Redmond C: Experienced based co design: nursing preceptorship educational programme. Res Involv Engagem. 2022 Sep 17;8(1):53. doi: 10.1186/s40900-022-00385-3. [PubMed:36115973 ]
Dong Q, Ou W, Wang M, Jiang T, Weng Y, Zhou X, Tang X: Study on influencing factors of anthracycline-induced subclinical cardiotoxicity in DLBCL patients administered (R)-CHOP. BMC Cancer. 2022 Sep 17;22(1):988. doi: 10.1186/s12885-022-10085-6. [PubMed:36115970 ]
LOTUS database [Link]

Showing NP-Card for methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate (NP0305697)

MOL for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

3D MOL for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

3D SDF for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

3D-SDF for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

PDB for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

3D PDB for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

SMILES for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

INCHI for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

Structure for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)

3D Structure for NP0305697 (methyl 4,12-dimethyl-10,11-dioxo-2-oxatricyclo[7.3.1.0⁵,¹³]trideca-1(12),3,5,7,9(13)-pentaene-8-carboxylate)