NP-MRD: Showing NP-Card for (1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (NP0168882)

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Record Information

Version

2.0

Created at

2022-09-03 04:45:05 UTC

Updated at

2022-09-03 04:45:05 UTC

NP-MRD ID

NP0168882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

Description

Epoxysorbicillinol belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is found in Trichoderma longibrachiatum. (1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one was first documented in 2018 (PMID: 29790637). Based on a literature review a small amount of articles have been published on Epoxysorbicillinol (PMID: 32789380) (PMID: 31943627) (PMID: 34071658).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 36  0  0  0  0  0  0  0  0999 V2000
    6.1373   -0.8035   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   -0.6451   -0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554   -0.0925    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5843    0.1095    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    0.6663    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.8879    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    1.4555    2.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    0.5681    0.3289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1173   -0.0565   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -0.7585    0.2019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2543   -1.0603   -0.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1523   -1.7497    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -1.9662   -1.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9763    0.1009   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.1511   -1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    1.3500   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.4806   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493    1.6021    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    2.6419    0.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -1.5704   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -1.0835    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    0.1872   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -0.9705   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    0.2352    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -0.2231   -0.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.9757    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -1.5932    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -2.2261    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.0285    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6424   -2.5800    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -2.8845   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.0016   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    3.2078   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9679    2.9061   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    2.0670   -1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  6  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  6
 11 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 10  8  1  0
 18  8  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
 10 27  1  1
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
M  END


  Mrv1652309032206452D          

 19 20  0  0  1  0            999 V2000
   -3.2362   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6605    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0168882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C(=O)[C@@]12O[C@@H]1[C@](C)(O)C(O)=C(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O5/c1-4-5-6-7-9(15)14-11(17)8(2)10(16)13(3,18)12(14)19-14/h4-7,12,16,18H,1-3H3/b5-4+,7-6+/t12-,13-,14+/m1/s1

> <INCHI_KEY>
ZQKLVOTXLJWFAG-RWILMJHPSA-N

> <FORMULA>
C14H16O5

> <MOLECULAR_WEIGHT>
264.277

> <EXACT_MASS>
264.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.883463633526915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.6461247833333337

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.240208083641928

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9427190879266587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8207293179533055

> <JCHEM_POLAR_SURFACE_AREA>
87.13

> <JCHEM_REFRACTIVITY>
71.16980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.041  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.501  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.731  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.191  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.421  -2.874   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.119  -2.874   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.889  -4.207   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.889  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.445  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.889  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.233   1.950   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.213   1.950   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.556  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.890   0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.556  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.890  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.223  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   18                                             
CONECT    9    8   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    8   19                                                  
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆O₅

Average Mass

264.2770 Da

Monoisotopic Mass

264.09977 Da

IUPAC Name

(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

Traditional Name

(1S,5S,6R)-1-[(2E,4E)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C(=O)[C@@]12O[C@@H]1[C@](C)(O)C(O)=C(C)C2=O

InChI Identifier

InChI=1S/C14H16O5/c1-4-5-6-7-9(15)14-11(17)8(2)10(16)13(3,18)12(14)19-14/h4-7,12,16,18H,1-3H3/b5-4+,7-6+/t12-,13-,14+/m1/s1

InChI Key

ZQKLVOTXLJWFAG-RWILMJHPSA-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
Trichoderma longibrachiatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Acryloyl-group
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Vinylogous acid
Dialkyl ether
Enol
Oxirane
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Alcohol
Hydrocarbon derivative
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
logP	1.33	ALOGPS
logP	1.65	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.17 m³·mol⁻¹	ChemAxon
Polarizability	26.88 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

Not Available

Chemspider ID

8667238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10491836

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kahlert L, Cox RJ, Skellam E: The same but different: multiple functions of the fungal flavin dependent monooxygenase SorD from Penicillium chrysogenum. Chem Commun (Camb). 2020 Sep 21;56(74):10934-10937. doi: 10.1039/d0cc03203d. Epub 2020 Aug 13. [PubMed:32789380 ]
Kahlert L, Bassiony EF, Cox RJ, Skellam EJ: Diels-Alder Reactions During the Biosynthesis of Sorbicillinoids. Angew Chem Int Ed Engl. 2020 Mar 27;59(14):5816-5822. doi: 10.1002/anie.201915486. Epub 2020 Feb 4. [PubMed:31943627 ]
Sib A, Gulder TAM: Chemo-enzymatic Total Synthesis of Oxosorbicillinol, Sorrentanone, Rezishanones B and C, Sorbicatechol A, Bisvertinolone, and (+)-Epoxysorbicillinol. Angew Chem Int Ed Engl. 2018 Oct 26;57(44):14650-14653. doi: 10.1002/anie.201802176. Epub 2018 Jun 25. [PubMed:29790637 ]
Ngo MT, Nguyen MV, Han JW, Park MS, Kim H, Choi GJ: In Vitro and In Vivo Antifungal Activity of Sorbicillinoids Produced by Trichoderma longibrachiatum. J Fungi (Basel). 2021 May 28;7(6). pii: jof7060428. doi: 10.3390/jof7060428. [PubMed:34071658 ]
LOTUS database [Link]

Showing NP-Card for (1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (NP0168882)

MOL for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

3D MOL for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

3D SDF for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

3D-SDF for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

PDB for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

3D PDB for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

SMILES for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

INCHI for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

Structure for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)

3D Structure for NP0168882 ((1s,5s,6r)-1-[(2e,4e)-hexa-2,4-dienoyl]-4,5-dihydroxy-3,5-dimethyl-7-oxabicyclo[4.1.0]hept-3-en-2-one)