NP-MRD: Showing NP-Card for 1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0330326)

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Record Information

Version

1.0

Created at

2022-09-12 15:33:46 UTC

Updated at

2022-09-12 15:33:46 UTC

NP-MRD ID

NP0330326

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description

It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on 1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217332D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122217332D          

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    5.4035   -5.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0152   -4.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -6.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -7.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -7.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -7.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -8.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -9.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651   -9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262  -10.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -8.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -9.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -9.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392  -10.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960  -10.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917  -10.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305  -10.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910   -6.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -7.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -8.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9967   -7.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3304   -6.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -5.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8448   -6.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606   -6.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   -7.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -4.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6689   -4.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5598   -5.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  0  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  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 12 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330326

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(C)C=CC(=O)OC1C(O)C2(CCC(C)=CC(CO)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O13/c1-4-5-9-19(2)12-13-23(34)43-25-24(35)30(15-14-20(3)16-22(18-33)17-21-10-7-6-8-11-21)44-26(27(36)37)31(42,28(38)39)32(25,45-30)29(40)41/h6-8,10-13,16,19,22,24-26,33,35,42H,4-5,9,14-15,17-18H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)

> <INCHI_KEY>
FXTZHPVEJHGOIN-UHFFFAOYSA-N

> <FORMULA>
C32H42O13

> <MOLECULAR_WEIGHT>
634.675

> <EXACT_MASS>
634.262541412

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
64.53996072520152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_LOGP>
4.265362342666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.346383719232858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.472365461783624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6140755601238777

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
157.30680000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic 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      -0.583  -7.878   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.751  -7.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.084  -7.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.418  -7.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.752  -7.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.752  -9.418   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.086  -7.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.419  -7.878   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.753  -7.108   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.753  -5.568   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      10.087  -7.878   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.087  -9.418   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.699 -10.086   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.495  -9.126   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.356 -11.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.855 -11.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.401 -13.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.449 -14.531   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.950 -14.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.995 -16.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.042 -17.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.588 -18.603   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.636 -19.731   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.543 -16.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.591 -17.917   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.092 -17.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.140 -18.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.686 -20.175   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.184 -20.518   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.137 -19.389   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.317 -12.791   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.857 -12.791   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.525 -14.179   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.657 -15.451   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.060 -14.294   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.817 -11.587   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.204 -10.919   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.777 -12.791   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.300 -12.562   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.606 -14.089   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.474 -10.086   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.678  -9.126   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.449  -7.603   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.112  -9.688   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.103 -11.226   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   31   45                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   15   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   12   42   45                                             
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   15                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
1-(5-Benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₃₂H₄₂O₁₃

Average Mass

634.6750 Da

Monoisotopic Mass

634.26254 Da

IUPAC Name

1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCC(C)C=CC(=O)OC1C(O)C2(CCC(C)=CC(CO)CC3=CC=CC=C3)OC1(C(O)=O)C(O)(C(O2)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C32H42O13/c1-4-5-9-19(2)12-13-23(34)43-25-24(35)30(15-14-20(3)16-22(18-33)17-21-10-7-6-8-11-21)44-26(27(36)37)31(42,28(38)39)32(25,45-30)29(40)41/h6-8,10-13,16,19,22,24-26,33,35,42H,4-5,9,14-15,17-18H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)

InChI Key

FXTZHPVEJHGOIN-UHFFFAOYSA-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
logP	4.27	ChemAxon
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	217.35 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	157.31 m³·mol⁻¹	ChemAxon
Polarizability	64.54 Å³	ChemAxon
Number of Rings	3	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

163064870

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
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LOTUS database [Link]

Showing NP-Card for 1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0330326)

MOL for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D MOL for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D SDF for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D-SDF for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

PDB for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D PDB for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

SMILES for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

INCHI for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

Structure for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D Structure for NP0330326 (1-(5-benzyl-6-hydroxy-3-methylhex-3-en-1-yl)-4,7-dihydroxy-6-[(4-methyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)