NP-MRD: Showing NP-Card for (9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one (NP0220252)

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Record Information

Version

2.0

Created at

2022-09-05 21:30:40 UTC

Updated at

2022-09-05 21:30:40 UTC

NP-MRD ID

NP0220252

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052223302D          

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M  END

     RDKit          3D

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 15 64  1  0
 15 65  1  0
 15 66  1  0
 12 63  1  6
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  6
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  1
  7 55  1  0
  8 56  1  6
  9 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  0
M  END


  Mrv1652309052223302D          

 45 47  0  0  0  0            999 V2000
   -3.5026   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -3.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -2.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -1.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -4.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638   -6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -6.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -6.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -7.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -7.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -8.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -8.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -8.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -9.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -9.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -9.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304   -8.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4294   -7.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2419   -7.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -6.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791   -6.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832   -5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -5.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -5.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109   -4.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -9.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579  -10.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146  -11.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904  -11.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956  -12.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -9.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095  -10.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -9.1627    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1C(O)C(O)C2(O)OC1\C=C/CC(O)\C=C/CCC(C)C(OC(=O)C2C)C1(C)OC1\C(C)=C/C(C)C(O)C(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O10/c1-19(2)16-26-27-15-11-14-25(37)13-10-9-12-20(3)31(43-33(41)24(7)35(42,44-27)30(40)29(26)39)34(8)32(45-34)22(5)17-21(4)28(38)23(6)18-36/h10-11,13,15,17,19-21,23-32,36-40,42H,9,12,14,16,18H2,1-8H3/b13-10-,15-11-,22-17-

> <INCHI_KEY>
UDFWIRULYBTDOH-UTJICZKCSA-N

> <FORMULA>
C35H58O10

> <MOLECULAR_WEIGHT>
638.839

> <EXACT_MASS>
638.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.87979691526638

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,13E)-5-{3-[(2Z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one

> <JCHEM_LOGP>
3.7099595846666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.026518275799692

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.595951122991297

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6509907330106302

> <JCHEM_POLAR_SURFACE_AREA>
169.43999999999997

> <JCHEM_REFRACTIVITY>
172.83760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,13E)-5-{3-[(2Z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.538  -7.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.204  -7.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.204  -5.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.871  -4.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.871  -3.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.537  -5.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.537  -7.010   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.203  -4.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.203  -3.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.130  -5.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.464  -4.700   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.871  -7.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.331  -7.780   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.101  -9.114   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.217 -10.375   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.984 -10.375   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.919 -11.488   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.361 -12.923   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.844 -12.655   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.395 -14.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.891 -14.796   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.015 -15.872   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.479 -15.755   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.553 -15.939   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.264 -17.305   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.102 -17.462   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.512 -16.841   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.577 -15.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.135 -14.294   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -11.651 -14.561   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.101 -12.754   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.481 -11.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.369 -10.279   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.933  -9.721   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.394  -9.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.060  -8.251   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.437 -18.604   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.148 -19.970   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.321 -21.269   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.782 -21.202   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.032 -22.635   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.898 -18.537   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.071 -19.836   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.187 -17.171   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.649 -17.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   44                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   16   36                                                  
CONECT   36   35                                                            
CONECT   37   25   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   22   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₁₀

Average Mass

638.8390 Da

Monoisotopic Mass

638.40300 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1C(O)C(O)C2(O)OC1\C=C/CC(O)\C=C/CCC(C)C(OC(=O)C2C)C1(C)OC1\C(C)=C/C(C)C(O)C(C)CO

InChI Identifier

InChI=1S/C35H58O10/c1-19(2)16-26-27-15-11-14-25(37)13-10-9-12-20(3)31(43-33(41)24(7)35(42,44-27)30(40)29(26)39)34(8)32(45-34)22(5)17-21(4)28(38)23(6)18-36/h10-11,13,15,17,19-21,23-32,36-40,42H,9,12,14,16,18H2,1-8H3/b13-10-,15-11-,22-17-

InChI Key

UDFWIRULYBTDOH-UTJICZKCSA-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

Classification

Not classified

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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one (NP0220252)

MOL for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

3D MOL for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

3D SDF for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

3D-SDF for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

PDB for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

3D PDB for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

SMILES for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

INCHI for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

Structure for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)

3D Structure for NP0220252 ((9z,13e)-5-{3-[(2z)-5,7-dihydroxy-4,6-dimethylhept-2-en-2-yl]-2-methyloxiran-2-yl}-1,11,17,18-tetrahydroxy-2,6-dimethyl-16-(2-methylpropyl)-4,19-dioxabicyclo[13.3.1]nonadeca-9,13-dien-3-one)