NP-MRD: Showing NP-Card for (1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate (NP0290398)

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Record Information

Version

2.0

Created at

2022-09-09 21:03:53 UTC

Updated at

2022-09-09 21:03:53 UTC

NP-MRD ID

NP0290398

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate

Description

(1'R,2R,2'R,6'S,7'R,10'S,11'R,12'R,14'S)-11'-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]Tetradecane]-7'-yl (2Z)-2-[(acetyloxy)methyl]but-2-enoate belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides). (1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate is found in Liatris pycnostachya. Based on a literature review very few articles have been published on (1'R,2R,2'R,6'S,7'R,10'S,11'R,12'R,14'S)-11'-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]Tetradecane]-7'-yl (2Z)-2-[(acetyloxy)methyl]but-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223032D          

 38 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092223032D          

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    3.1023   -3.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807   -3.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -4.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -4.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -2.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2058   -3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -2.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824   -2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.6280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  1  0  0  0
 24 21  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 38 36  1  1  0  0  0
 24 38  1  0  0  0  0
  6 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290398

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/CO)C(=O)O[C@H]1[C@H]2O[C@@]2(C)[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3[C@@H](C[C@]3(CO3)[C@H]12)OC(=O)C(\COC(C)=O)=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O11/c1-6-14(9-28)24(31)37-21-19-18(26(5)22(21)38-26)20-17(12(3)23(30)36-20)16(8-27(19)11-34-27)35-25(32)15(7-2)10-33-13(4)29/h6-7,16-22,28H,3,8-11H2,1-2,4-5H3/b14-6+,15-7-/t16-,17+,18-,19+,20-,21-,22-,26+,27+/m1/s1

> <INCHI_KEY>
WBOPBWDHSKAJTA-YLZOIMHNSA-N

> <FORMULA>
C27H32O11

> <MOLECULAR_WEIGHT>
532.542

> <EXACT_MASS>
532.19446185

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.100647356010995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'R,6'S,7'R,10'S,11'R,12'R,14'S)-11'-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane]-7'-yl (2Z)-2-[(acetyloxy)methyl]but-2-enoate

> <JCHEM_LOGP>
1.1594838376666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.886163635613304

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8485920257827404

> <JCHEM_POLAR_SURFACE_AREA>
150.49

> <JCHEM_REFRACTIVITY>
128.7941

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'R,6'S,7'R,10'S,11'R,12'R,14'S)-11'-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0^{2,6}.0^{12,14}]tetradecane]-7'-yl (2Z)-2-[(acetyloxy)methyl]but-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.939   1.402   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.464  -0.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.369  -1.309   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.909  -1.309   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.464  -2.555   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.001  -2.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.001  -0.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.205   0.421   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.862   1.923   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.991   2.970   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.649   4.472   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.463   2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.592   3.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.249   5.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.806   1.015   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.277   0.561   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.406   1.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.878   1.155   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.063   3.110   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.706   0.079   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.375  -1.309   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.708  -0.539   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.708  -2.079   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.706  -2.696   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.496  -4.018   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.030  -4.156   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.677  -5.554   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.211  -5.692   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.791  -6.813   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.257  -6.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.371  -7.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.438  -8.210   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.972  -8.348   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.483  -5.178   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.251  -6.102   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.067  -4.573   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.527  -4.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.205  -3.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    8   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   23                                                       
CONECT   23   22   21                                                       
CONECT   24   21   25   38                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   25   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   24    6                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2R,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2E)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0,.0,]tetradecane]-7'-yl (2Z)-2-[(acetyloxy)methyl]but-2-enoic acid	Generator

Chemical Formula

C₂₇H₃₂O₁₁

Average Mass

532.5420 Da

Monoisotopic Mass

532.19446 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/CO)C(=O)O[C@H]1[C@H]2O[C@@]2(C)[C@H]2[C@@H]3OC(=O)C(=C)[C@H]3[C@@H](C[C@]3(CO3)[C@H]12)OC(=O)C(\COC(C)=O)=C/C

InChI Identifier

InChI=1S/C27H32O11/c1-6-14(9-28)24(31)37-21-19-18(26(5)22(21)38-26)20-17(12(3)23(30)36-20)16(8-27(19)11-34-27)35-25(32)15(7-2)10-33-13(4)29/h6-7,16-22,28H,3,8-11H2,1-2,4-5H3/b14-6+,15-7-/t16-,17+,18-,19+,20-,21-,22-,26+,27+/m1/s1

InChI Key

WBOPBWDHSKAJTA-YLZOIMHNSA-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
Liatris pycnostachya	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ambrosanolides and secoambrosanolides. These are sesquiterpene lactones from the Ambrosia family, with a backbone derivative of azuleno[6,5-b]furan-2-one (ambrosanolides) or azuleno[4,5-b]furan-2-one (secoambrosanolides).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Ambrosanolides and secoambrosanolides

Alternative Parents

Substituents

Guaianolide-skeleton
Secoambrosanolide
Sesquiterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Oxane
Hydroxy acid
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.16	ChemAxon
pKa (Strongest Acidic)	14.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	150.49 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.79 m³·mol⁻¹	ChemAxon
Polarizability	53.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

162905624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate (NP0290398)

MOL for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

3D MOL for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

3D SDF for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

3D-SDF for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

PDB for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

3D PDB for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

SMILES for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

INCHI for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

Structure for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)

3D Structure for NP0290398 ((1'r,2r,2'r,6's,7'r,10's,11'r,12'r,14's)-11'-{[(2e)-2-(hydroxymethyl)but-2-enoyl]oxy}-14'-methyl-5'-methylidene-4'-oxo-3',13'-dioxaspiro[oxirane-2,9'-tetracyclo[8.4.0.0²,⁶.0¹²,¹⁴]tetradecan]-7'-yl (2z)-2-[(acetyloxy)methyl]but-2-enoate)