NP-MRD: Showing NP-Card for methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate (NP0190635)

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Record Information

Version

2.0

Created at

2022-09-04 07:20:57 UTC

Updated at

2022-09-04 07:20:57 UTC

NP-MRD ID

NP0190635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate

Description

Spicifernin[ring] belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate is found in Curvularia spicifera. Based on a literature review very few articles have been published on Spicifernin[ring].

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -4.5371    1.3493    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    1.2412    0.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    0.7193   -0.0646 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1854    1.6659   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030    0.6773    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    1.0442    1.6448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    0.2068   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124    0.2550    0.4966 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6443   -0.7458    1.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -1.1344    2.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.1937    1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.5119    0.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9364   -1.3576    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896    0.6983    1.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -0.2252   -0.3241 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3121    0.8306   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.6115   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.8102   -1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.6948    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -2.9810   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924    0.7827    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6986    0.9001   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9180    2.3930    0.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0198    0.6067    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    2.2557    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    1.6168   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    2.7032   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    1.2438   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4654    0.9028   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -0.8328   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2355    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -1.9289    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7355   -0.7030   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.0301   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    1.4437    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -1.1909   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    0.5123   -2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394    0.8144   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.8271   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909   -3.4363   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1869   -3.6227    0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135   -2.9146   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  1
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8 15  1  0
 15 16  1  0
 15 12  1  0
 12 13  1  0
 12 14  1  1
 12 11  1  0
 11  9  1  0
  9 10  2  0
  3 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  9  8  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  1
 15 36  1  6
 16 37  1  0
 16 38  1  0
 16 39  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
M  END


  Mrv1652309042209202D          

 20 20  0  0  1  0            999 V2000
    3.0357   -2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -1.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9471   -2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3091   -1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -2.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -3.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -4.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  6  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@](C)(C(=O)C[C@@H]1[C@@H](C)[C@@](C)(O)OC1=O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3/t8-,9-,13+,14+/m1/s1

> <INCHI_KEY>
VOYCJQSSBDMXNQ-ZHMYYEFOSA-N

> <FORMULA>
C14H22O6

> <MOLECULAR_WEIGHT>
286.324

> <EXACT_MASS>
286.141638428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.01310545667016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate

> <JCHEM_LOGP>
1.8626426313333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.343567497561871

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899921812925179

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154555000362964

> <JCHEM_POLAR_SURFACE_AREA>
89.90000000000002

> <JCHEM_REFRACTIVITY>
70.0683

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.667  -3.910   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.260  -3.283   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.014  -4.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.768  -5.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.109  -2.943   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.577  -3.104   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.090   3.224   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.919  -5.434   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.451  -5.273   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.293  -6.841   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.198  -8.087   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   17                                             
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12    8   16                                                  
CONECT   16   15                                                            
CONECT   17    3   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂O₆

Average Mass

286.3240 Da

Monoisotopic Mass

286.14164 Da

IUPAC Name

methyl (2S)-2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate

Traditional Name

methyl (2S)-2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate

CAS Registry Number

Not Available

SMILES

CC[C@@](C)(C(=O)C[C@@H]1[C@@H](C)[C@@](C)(O)OC1=O)C(=O)OC

InChI Identifier

InChI=1S/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3/t8-,9-,13+,14+/m1/s1

InChI Key

VOYCJQSSBDMXNQ-ZHMYYEFOSA-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
Cochliobolus spicifer	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Beta-keto acid
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Keto acid
Methyl ester
Oxolane
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.86	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	70.07 m³·mol⁻¹	ChemAxon
Polarizability	29.01 Å³	ChemAxon
Number of Rings	1	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

8238076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10062524

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate (NP0190635)

MOL for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

3D MOL for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

3D SDF for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

3D-SDF for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

PDB for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

3D PDB for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

SMILES for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

INCHI for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

Structure for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)

3D Structure for NP0190635 (methyl (2s)-2-ethyl-4-[(3r,4r,5s)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate)