NP-MRD: Showing NP-Card for [(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate (NP0301194)

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Record Information

Version

2.0

Created at

2022-09-10 14:00:18 UTC

Updated at

2022-09-10 14:00:18 UTC

NP-MRD ID

NP0301194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate

Description

3-Deoxyneomacrophorin IV belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on 3-deoxyneomacrophorin IV.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216002D          

 32 35  0  0  1  0            999 V2000
   -0.5230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3517    7.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702    7.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    7.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    5.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    5.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    4.6184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.9684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6677    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.9684    0.0000 O   0  0  0  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  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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 21 30  2  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
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   -0.4157    0.4562   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9149    1.4165    0.9860 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4390    1.6477    0.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240    1.8240    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    1.2992    0.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -0.0306    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1627   -0.8717    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -0.5532   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -1.0299    0.4768 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102216002D          

 32 35  0  0  1  0            999 V2000
   -0.5230    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0954    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8099    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0301194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)CC(=O)OCC1=CC(=O)[C@@]2(C[C@H]3C(=C)CC[C@H]4C(C)(C)CCC[C@]34C)O[C@H]2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O6/c1-15-7-8-19-24(3,4)9-6-10-25(19,5)18(15)13-26-20(28)12-17(22(30)23(26)32-26)14-31-21(29)11-16(2)27/h12,16,18-19,23,27H,1,6-11,13-14H2,2-5H3/t16-,18-,19-,23-,25+,26+/m0/s1

> <INCHI_KEY>
MUDDAWRRLBXWPU-DYNITIQCSA-N

> <FORMULA>
C26H36O6

> <MOLECULAR_WEIGHT>
444.568

> <EXACT_MASS>
444.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.5655590424321

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,6S)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate

> <JCHEM_LOGP>
4.172968660666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.908930899251185

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.393315429463918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6206841808290893

> <JCHEM_POLAR_SURFACE_AREA>
93.2

> <JCHEM_REFRACTIVITY>
119.93839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,6S)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate

> <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      -0.976   7.851   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   9.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976  10.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  11.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  11.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  13.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.657  13.712   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.371  14.702   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.644  13.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414  11.852   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  10.518   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104  10.518   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   9.185   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   9.185   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104   7.851   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644   7.851   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.644   9.391   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.977   8.621   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.311   7.851   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.645   8.621   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.311   6.311   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.645   5.541   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.978   6.311   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.312   5.541   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.312   4.001   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.646   6.311   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.979   5.541   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.313   6.311   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.979   4.001   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.977   5.541   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.644   6.311   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.310   5.541   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   31                                             
CONECT   17   16   18                                                       
CONECT   18   17   16   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21   31                                                       
CONECT   31   30   16   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₆

Average Mass

444.5680 Da

Monoisotopic Mass

444.25119 Da

IUPAC Name

[(1R,6S)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate

Traditional Name

[(1R,6S)-6-{[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate

CAS Registry Number

Not Available

SMILES

C[C@H](O)CC(=O)OCC1=CC(=O)[C@@]2(C[C@H]3C(=C)CC[C@H]4C(C)(C)CCC[C@]34C)O[C@H]2C1=O

InChI Identifier

InChI=1S/C26H36O6/c1-15-7-8-19-24(3,4)9-6-10-25(19,5)18(15)13-26-20(28)12-17(22(30)23(26)32-26)14-31-21(29)11-16(2)27/h12,16,18-19,23,27H,1,6-11,13-14H2,2-5H3/t16-,18-,19-,23-,25+,26+/m0/s1

InChI Key

MUDDAWRRLBXWPU-DYNITIQCSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Cyclohexenone
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.17	ChemAxon
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.94 m³·mol⁻¹	ChemAxon
Polarizability	48.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

146682215

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate (NP0301194)

MOL for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

3D MOL for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

3D SDF for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

3D-SDF for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

PDB for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

3D PDB for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

SMILES for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

INCHI for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

Structure for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)

3D Structure for NP0301194 ([(1r,6s)-6-{[(1s,4as,8as)-5,5,8a-trimethyl-2-methylidene-hexahydro-1h-naphthalen-1-yl]methyl}-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3s)-3-hydroxybutanoate)