NP-MRD: Showing NP-Card for [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0264380)

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Record Information

Version

2.0

Created at

2022-09-08 07:53:29 UTC

Updated at

2022-09-08 07:53:29 UTC

NP-MRD ID

NP0264380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Description

JATAMANVALTRATE E belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate is found in Nardostachys jatamansi and Valeriana jatamansi. [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate was first documented in 2021 (PMID: 33548771). Based on a literature review very few articles have been published on JATAMANVALTRATE E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082209532D          

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 40 12  1  6  0  0  0
  4 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082209532D          

 40 41  0  0  1  0            999 V2000
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   -0.7145   -1.2375    0.0000 O   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
    0.7145   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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 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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 14 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 12  1  6  0  0  0
  4 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC[C@@]1(O)[C@H](C[C@@]2(O)[C@@H]1[C@H](OC(=O)CC(C)C)OC=C2COC(=O)C(OC(=O)CC(C)C)C(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O12/c1-15(2)9-21(30)39-23(17(5)6)25(32)36-12-19-13-37-26(40-22(31)10-16(3)4)24-27(19,33)11-20(38-18(7)29)28(24,34)14-35-8/h13,15-17,20,23-24,26,33-34H,9-12,14H2,1-8H3/t20-,23?,24-,26-,27-,28+/m0/s1

> <INCHI_KEY>
IXNNZGPEYDVEBJ-YEPWGQAWSA-N

> <FORMULA>
C28H44O12

> <MOLECULAR_WEIGHT>
572.648

> <EXACT_MASS>
572.283276857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.98099530062751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <JCHEM_LOGP>
1.2490548626666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.650303594806473

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.54217219933144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.457754494458933

> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999998

> <JCHEM_REFRACTIVITY>
138.4929

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.467  -8.176   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.133  -7.406   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.133  -5.866   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.799  -5.096   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.173  -6.503   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.705  -3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.245  -3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0     -10.015  -5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.245  -6.517   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.555  -5.184   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.799  -2.604   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.496  -1.548   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   40                                             
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14   40                                             
CONECT   13   12                                                            
CONECT   14   12   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   19   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   14   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   32   12    4                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Value	Source
JATAMANVALTRic acid e	Generator

Chemical Formula

C₂₈H₄₄O₁₂

Average Mass

572.6480 Da

Monoisotopic Mass

572.28328 Da

IUPAC Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

Traditional Name

[(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1H,5H,6H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate

CAS Registry Number

Not Available

SMILES

COC[C@@]1(O)[C@H](C[C@@]2(O)[C@@H]1[C@H](OC(=O)CC(C)C)OC=C2COC(=O)C(OC(=O)CC(C)C)C(C)C)OC(C)=O

InChI Identifier

InChI=1S/C28H44O12/c1-15(2)9-21(30)39-23(17(5)6)25(32)36-12-19-13-37-26(40-22(31)10-16(3)4)24-27(19,33)11-20(38-18(7)29)28(24,34)14-35-8/h13,15-17,20,23-24,26,33-34H,9-12,14H2,1-8H3/t20-,23?,24-,26-,27-,28+/m0/s1

InChI Key

IXNNZGPEYDVEBJ-YEPWGQAWSA-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
Nardostachys jatamansi	LOTUS Database	35616633
Valeriana jatamansi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Iridoid-skeleton
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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	1.25	ChemAxon
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	138.49 m³·mol⁻¹	ChemAxon
Polarizability	59.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00047468

Chemspider ID

24628033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42638122

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu H, Liu D, Jiang MY, Zhao XD, Li RT, Li HM: Iridoids from Valeriana jatamansi with anti-inflammatory and antiproliferative properties. Phytochemistry. 2021 Apr;184:112681. doi: 10.1016/j.phytochem.2021.112681. Epub 2021 Feb 4. [PubMed:33548771 ]
LOTUS database [Link]

Showing NP-Card for [(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate (NP0264380)

MOL for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D MOL for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D SDF for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D-SDF for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

PDB for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D PDB for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

SMILES for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

INCHI for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

Structure for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)

3D Structure for NP0264380 ([(1s,4ar,6s,7r,7as)-6-(acetyloxy)-4a,7-dihydroxy-7-(methoxymethyl)-1-[(3-methylbutanoyl)oxy]-1h,5h,6h,7ah-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate)