NP-MRD: Showing NP-Card for 2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid (NP0322677)

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Record Information

Version

2.0

Created at

2022-09-12 01:35:28 UTC

Updated at

2022-09-12 01:35:29 UTC

NP-MRD ID

NP0322677

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid

Description

Alismalactone 23-acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid is found in Alisma plantago-aquatica. 2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid was first documented in 1999 (PMID: 10560729). Based on a literature review very few articles have been published on Alismalactone 23-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203352D          

 39 43  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122203352D          

 39 43  0  0  1  0            999 V2000
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    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   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
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4790   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    2.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9082    2.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    3.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    3.4998    0.0000 C   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
  2  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
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 20 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
  9 34  1  0  0  0  0
 35  5  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322677

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](OC(C)=O)[C@H]1OC1(C)C)C1=C2CC3OC(=O)C[C@@]4(C)[C@@H](CC[C@@](C)([C@@H]34)[C@@]2(C)CC1)C(C)(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O7/c1-17(14-22(37-18(2)33)26-29(5,6)39-26)19-10-12-31(8)20(19)15-21-25-30(7,16-24(34)38-21)23(11-13-32(25,31)9)28(3,4)27(35)36/h17,21-23,25-26H,10-16H2,1-9H3,(H,35,36)/t17-,21?,22+,23+,25+,26-,30+,31+,32+/m1/s1

> <INCHI_KEY>
GRDNOWYVDAPYNQ-UFPQUITJSA-N

> <FORMULA>
C32H48O7

> <MOLECULAR_WEIGHT>
544.729

> <EXACT_MASS>
544.340003886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
60.11617231304072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5S,6R,9S,10R,16S)-13-[(2R,4S)-4-(acetyloxy)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]-2-methylpropanoic acid

> <JCHEM_LOGP>
5.015853217333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.484710910564375

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240105940175045

> <JCHEM_POLAR_SURFACE_AREA>
102.43

> <JCHEM_REFRACTIVITY>
145.6648

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5S,6R,9S,10R,16S)-13-[(2R,4S)-4-(acetyloxy)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      11.412   5.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.906   4.740   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.876   5.885   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.430   3.276   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.924   2.955   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.448   1.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.942   1.171   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.911   2.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.466  -0.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.104  -4.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.564  -6.724   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.627  -3.717   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.466  -2.786   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.371  -1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.893   4.100   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.429   4.576   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.573   5.606   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.123   7.079   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.803   6.533   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   34                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   12   20                                                  
CONECT   20   19   21   22   31                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   20   10   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33    9                                                       
CONECT   35    5   36   37                                                  
CONECT   36   35   37                                                       
CONECT   37   36   35   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
Alismalactone 23-acetic acid	Generator

Chemical Formula

C₃₂H₄₈O₇

Average Mass

544.7290 Da

Monoisotopic Mass

544.34000 Da

IUPAC Name

2-[(5S,6R,9S,10R,16S)-13-[(2R,4S)-4-(acetyloxy)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]-2-methylpropanoic acid

Traditional Name

2-[(5S,6R,9S,10R,16S)-13-[(2R,4S)-4-(acetyloxy)-4-[(2R)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadec-13-en-6-yl]-2-methylpropanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](OC(C)=O)[C@H]1OC1(C)C)C1=C2CC3OC(=O)C[C@@]4(C)[C@@H](CC[C@@](C)([C@@H]34)[C@@]2(C)CC1)C(C)(C)C(O)=O

InChI Identifier

InChI=1S/C32H48O7/c1-17(14-22(37-18(2)33)26-29(5,6)39-26)19-10-12-31(8)20(19)15-21-25-30(7,16-24(34)38-21)23(11-13-32(25,31)9)28(3,4)27(35)36/h17,21-23,25-26H,10-16H2,1-9H3,(H,35,36)/t17-,21?,22+,23+,25+,26-,30+,31+,32+/m1/s1

InChI Key

GRDNOWYVDAPYNQ-UFPQUITJSA-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
Alisma plantago-aquatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Tricarboxylic acid or derivatives
Delta_valerolactone
Delta valerolactone
Oxane
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.02	ChemAxon
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.66 m³·mol⁻¹	ChemAxon
Polarizability	60.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

101701562

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuda H, Kageura T, Toguchida I, Murakami T, Kishi A, Yoshikawa M: Effects of sesquiterpenes and triterpenes from the rhizome of Alisma orientale on nitric oxide production in lipopolysaccharide-activated macrophages: absolute stereostructures of alismaketones-B 23-acetate and -C 23-acetate. Bioorg Med Chem Lett. 1999 Nov 1;9(21):3081-6. doi: 10.1016/s0960-894x(99)00536-3. [PubMed:10560729 ]
LOTUS database [Link]

Showing NP-Card for 2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid (NP0322677)

MOL for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

3D MOL for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

3D SDF for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

3D-SDF for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

PDB for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

3D PDB for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

SMILES for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

INCHI for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

Structure for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)

3D Structure for NP0322677 (2-[(5s,6r,9s,10r,16s)-13-[(2r,4s)-4-(acetyloxy)-4-[(2r)-3,3-dimethyloxiran-2-yl]butan-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadec-13-en-6-yl]-2-methylpropanoic acid)