NP-MRD: Showing NP-Card for 4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0222616)

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Record Information

Version

1.0

Created at

2022-09-06 00:29:59 UTC

Updated at

2022-09-06 00:29:59 UTC

NP-MRD ID

NP0222616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description

4,7-Dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on 4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062202302D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062202302D          

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   -4.3037    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747    1.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    1.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -0.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648   -0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532    0.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2316    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1093    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    3.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1568    2.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    0.9213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    2.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    3.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263    1.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    2.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    2.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3133    3.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    3.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694    2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.8669    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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  2  0  0  0  0
 24 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222616

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O14/c1-4-18(2)10-11-22(34)16-23(35)44-25-24(36)30(13-12-21(17-33)15-19(3)14-20-8-6-5-7-9-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h5-9,15,18-19,22,24-26,33-34,36,43H,4,10-14,16-17H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)

> <INCHI_KEY>
OMEMVJMIOZAGTQ-UHFFFAOYSA-N

> <FORMULA>
C32H44O14

> <MOLECULAR_WEIGHT>
652.69

> <EXACT_MASS>
652.273106097

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
66.00530623646696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_LOGP>
2.881348182666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.247635490771406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4113315468325047

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9757418162682914

> <JCHEM_POLAR_SURFACE_AREA>
237.57999999999996

> <JCHEM_REFRACTIVITY>
157.65200000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.035  -0.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.701   0.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.367  -0.070   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.367  -1.610   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.034   0.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.700  -0.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.366   0.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.366   2.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.032  -0.070   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.699   0.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.699   2.240   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.365  -0.070   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.031   0.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.241  -0.168   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.011  -1.690   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.713   0.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.760  -0.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.261  -0.500   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.309  -1.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.810  -1.286   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.264   0.185   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.766   0.528   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.217   1.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.671   2.786   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.623   3.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.077   5.386   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.578   5.729   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.626   4.600   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.172   3.129   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.855  -3.100   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.354  -3.443   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.275   1.720   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.505   3.053   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.373   4.326   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.908   4.211   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.705   5.713   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.982   3.283   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.290   4.150   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.545   4.717   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.585   5.921   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.254   6.083   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.147   2.236   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.580   2.798   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.119   2.729   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.810   4.321   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.527   1.618   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   32   46                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   19   31                                                       
CONECT   31   30                                                            
CONECT   32   16   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39   42                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   13   43   46                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   16                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
4,7-Dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₃₂H₄₄O₁₄

Average Mass

652.6900 Da

Monoisotopic Mass

652.27311 Da

IUPAC Name

4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H44O14/c1-4-18(2)10-11-22(34)16-23(35)44-25-24(36)30(13-12-21(17-33)15-19(3)14-20-8-6-5-7-9-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h5-9,15,18-19,22,24-26,33-34,36,43H,4,10-14,16-17H2,1-3H3,(H,37,38)(H,39,40)(H,41,42)

InChI Key

OMEMVJMIOZAGTQ-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

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
Phenylpropane
Fatty alcohol
Ketal
Oxepane
Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Benzenoid
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Alpha-hydroxy acid
Meta-dioxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.88	ChemAxon
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.58 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	157.65 m³·mol⁻¹	ChemAxon
Polarizability	66.01 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

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Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163033223

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
LOTUS database [Link]

Showing NP-Card for 4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0222616)

MOL for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D MOL for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D SDF for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D-SDF for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

PDB for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D PDB for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

SMILES for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

INCHI for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

Structure for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D Structure for NP0222616 (4,7-dihydroxy-1-[4-hydroxy-3-(2-methyl-3-phenylpropylidene)butyl]-6-[(3-hydroxy-6-methyloctanoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)