NP-MRD: Showing NP-Card for 4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate (NP0322554)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 01:23:12 UTC

Updated at

2022-09-12 01:23:12 UTC

NP-MRD ID

NP0322554

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate

Description

4-(Acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on 4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122203232D          

 36 37  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
  2  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
 10 11  2  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    3.6343    2.4898    3.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    2.3492    3.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    3.2125    3.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.2419    2.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.0254    2.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -0.3073    1.4178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8637   -0.3037    0.1958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9694   -1.1538   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -1.9195    0.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765   -1.1379   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484   -1.9747   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -2.9121   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.9793   -2.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -1.1366   -3.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -1.1585   -4.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996   -0.3042   -3.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.3055   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    0.5403   -2.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -0.6266    1.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4377   -2.0551    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.9124    1.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6732   -4.2732    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -5.1692    2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470   -4.8263    0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    0.2928    0.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    1.0941    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    0.9673    2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658    2.0533   -0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    2.1977   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936    1.3786   -1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448    3.1183   -2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733    3.8957   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040    4.8029   -2.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608    3.7624   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7007    2.8466    0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521    2.6664    1.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0672    3.1760    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.9928    4.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.5224    3.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    1.8491    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    0.8582    3.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.0565    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561   -2.3779    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -3.6235   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -3.4314   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2894   -2.6438   -2.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515   -1.7710   -5.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6873    0.3606   -4.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567    1.1475   -2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -0.5834    2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -2.2085   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -2.3760    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -4.5902    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -5.8820    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7359   -5.7142    3.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    0.3090   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    1.5569   -1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    1.6405   -2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131    3.1953   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4120    4.5650   -3.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739    4.3650    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8085    3.2407    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 19 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 17 10  1  0
 35 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
 12 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 19 50  1  1
 20 51  1  0
 20 52  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
 30 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 33 60  1  0
 34 61  1  0
 36 62  1  0
M  END


  Mrv1652309122203232D          

 36 37  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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
  2  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
 10 11  2  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322554

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(OC(=O)C1=C(C)C=C(O)C=C1O)C(COC(C)=O)OC(=O)C1=C(C)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O12/c1-11-5-15(27)7-17(29)21(11)23(31)35-19(9-33-13(3)25)20(10-34-14(4)26)36-24(32)22-12(2)6-16(28)8-18(22)30/h5-8,19-20,27-30H,9-10H2,1-4H3

> <INCHI_KEY>
JBIJLGLFEPSXNS-UHFFFAOYSA-N

> <FORMULA>
C24H26O12

> <MOLECULAR_WEIGHT>
506.46

> <EXACT_MASS>
506.142426277

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.139847224204665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate

> <JCHEM_LOGP>
4.516083045333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.985171407079662

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.394977650868396

> <JCHEM_PKA_STRONGEST_BASIC>
-4.002996326361548

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
122.43159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate

> <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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004  -6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
CONECT   19    6   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   28   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetic acid	Generator

Chemical Formula

C₂₄H₂₆O₁₂

Average Mass

506.4600 Da

Monoisotopic Mass

506.14243 Da

IUPAC Name

4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate

Traditional Name

4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(OC(=O)C1=C(C)C=C(O)C=C1O)C(COC(C)=O)OC(=O)C1=C(C)C=C(O)C=C1O

InChI Identifier

InChI=1S/C24H26O12/c1-11-5-15(27)7-17(29)21(11)23(31)35-19(9-33-13(3)25)20(10-34-14(4)26)36-24(32)22-12(2)6-16(28)8-18(22)30/h5-8,19-20,27-30H,9-10H2,1-4H3

InChI Key

JBIJLGLFEPSXNS-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
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Resorcinol
M-cresol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.52	ChemAxon
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	122.43 m³·mol⁻¹	ChemAxon
Polarizability	49.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162814774

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate (NP0322554)

MOL for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

3D MOL for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

3D SDF for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

3D-SDF for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

PDB for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

3D PDB for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

SMILES for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

INCHI for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

Structure for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)

3D Structure for NP0322554 (4-(acetyloxy)-2,3-bis(2,4-dihydroxy-6-methylbenzoyloxy)butyl acetate)