NP-MRD: Showing NP-Card for 1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0189506)

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Record Information

Version

2.0

Created at

2022-09-04 05:59:58 UTC

Updated at

2022-09-04 05:59:58 UTC

NP-MRD ID

NP0189506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Description

1-[4-(Acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on 1-[4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]Octane-3,4,5-tricarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207592D          

 50 52  0  0  0  0            999 V2000
   -0.0905   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    0.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  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
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  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
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  5 20  1  0  0  0  0
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 25 23  1  4  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 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
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 37 42  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
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 26 64  1  0
 25 63  1  0
 21 62  1  6
 35 80  1  6
 36 81  1  0
  4 55  1  0
  4 56  1  0
  3 53  1  0
  3 54  1  0
  1 51  1  0
  1 52  1  0
 37 82  1  6
 40 83  1  0
 40 84  1  0
 40 85  1  0
 42 86  1  1
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 19 61  1  0
 12 59  1  0
  7 57  1  6
 10 58  1  0
 15 60  1  0
M  END


  Mrv1652309042207592D          

 50 52  0  0  0  0            999 V2000
   -0.0905   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7770    0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5338    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    0.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811    0.3234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2128    1.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859    0.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927   -1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2650   -2.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -3.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -2.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9744   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701   -3.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -5.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -2.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -2.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 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
 16 20  1  0  0  0  0
  5 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 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  2  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
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189506

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O15/c1-7-19(2)18-32(6,45)15-14-24(37)48-27-26(38)33(49-28(29(39)40)34(46,30(41)42)35(27,50-33)31(43)44)16-13-20(3)25(47-22(5)36)21(4)17-23-11-9-8-10-12-23/h8-12,14-15,19,21,25-28,38,45-46H,3,7,13,16-18H2,1-2,4-6H3,(H,39,40)(H,41,42)(H,43,44)

> <INCHI_KEY>
WQHCHVDBBRDYSB-UHFFFAOYSA-N

> <FORMULA>
C35H46O15

> <MOLECULAR_WEIGHT>
706.738

> <EXACT_MASS>
706.283670781

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.24893469123107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_LOGP>
4.020054574333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.248884615952029

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3355554021990192

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9665496999900665

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999995

> <JCHEM_REFRACTIVITY>
171.12629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.169  -4.514   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.169  -2.974   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.503  -2.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.836  -2.974   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.170  -2.204   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.055  -0.668   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.184   0.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.730   1.851   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.777   2.980   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.228   2.194   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.707   0.150   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.178   0.604   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.591   1.685   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.316   3.201   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.864   2.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -7.477  -1.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.012  -1.069   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.680   0.319   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.880  -2.341   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.696  -1.281   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.914  -2.617   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.961  -3.746   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.507  -5.218   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.555  -6.347   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.006  -5.561   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.552  -7.032   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.051  -7.375   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.708  -5.874   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.393  -8.876   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.549  -7.718   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.095  -9.189   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.143 -10.318   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.594  -9.532   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.140 -11.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.442  -3.071   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.213  -4.594   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.165  -2.204   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.165  -0.664   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.169   0.106   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.503  -0.664   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.169   1.646   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.498  -2.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.498  -4.514   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.832  -2.204   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.166  -2.974   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.499  -2.204   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.833  -2.974   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.833  -4.514   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.499  -5.284   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.166  -4.514   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   35                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   20   21                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16    5                                                       
CONECT   21   16   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   21    5   36                                                  
CONECT   36   35                                                            
CONECT   37    2   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   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Value	Source
1-[4-(Acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate	Generator

Chemical Formula

C₃₅H₄₆O₁₅

Average Mass

706.7380 Da

Monoisotopic Mass

706.28367 Da

IUPAC Name

1-[4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

Traditional Name

1-[4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H46O15/c1-7-19(2)18-32(6,45)15-14-24(37)48-27-26(38)33(49-28(29(39)40)34(46,30(41)42)35(27,50-33)31(43)44)16-13-20(3)25(47-22(5)36)21(4)17-23-11-9-8-10-12-23/h8-12,14-15,19,21,25-28,38,45-46H,3,7,13,16-18H2,1-2,4-6H3,(H,39,40)(H,41,42)(H,43,44)

InChI Key

WQHCHVDBBRDYSB-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Phenylpropane
Fatty acid ester
Ketal
Oxepane
Meta-dioxane
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
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	4.02	ChemAxon
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	171.13 m³·mol⁻¹	ChemAxon
Polarizability	71.25 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

163012522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (NP0189506)

MOL for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D MOL for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D SDF for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D-SDF for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

PDB for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D PDB for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

SMILES for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

INCHI for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

Structure for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)

3D Structure for NP0189506 (1-[4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(4-hydroxy-4,6-dimethyloct-2-enoyl)oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid)