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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:30 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034494

Secondary Accession Numbers

HMDB34494

Metabolite Identification

Common Name

Acevaltrate

Description

Acevaltrate, also known as acevaltric acid, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Acevaltrate has been detected, but not quantified in, several different foods, such as fats and oils, herbal tea, red tea, black tea, and herbs and spices. This could make acevaltrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acevaltrate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061307512D          

 34 36  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    7.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    6.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    6.3366    0.0000 C   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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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
    3.8499    8.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    5.6221    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    7.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    8.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    5.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    7.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  1  0  0  0  0
 31 12  1  0  0  0  0
 31 24  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0034494
     RDKit          3D
Acevaltrate
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.5020    6.3887    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    5.6355    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    5.8014   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    4.7917    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    4.0469    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    3.0237    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.7734   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.7846   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.6101   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -0.3109   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -1.4952   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.7854   -1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -2.3781    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -3.6399    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -4.4755    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862   -3.3183   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.7811   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    2.2072   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    2.4506   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.2948   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.5919   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.2526   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    0.6174   -3.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.4902   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.8532    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    0.4514    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.7385    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.4232    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -2.5557    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -3.0820    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073   -3.1961   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.4241   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -0.7955   -2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    0.2918   -3.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    7.4739    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    6.3386    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    6.0716    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.5552    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    4.7292    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    3.3231    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    0.2123   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -1.8535    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -2.6023    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -4.2370   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -4.3298    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -4.2446    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -5.5637    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -3.3874   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -4.0265   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174   -2.2711   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.2119   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    3.4300   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.5695   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -1.3904   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.1870   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    1.3035    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.7276    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.3417    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -2.1423   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -2.5548    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -1.1686    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -2.2226    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -3.6272    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -3.7324    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.1150   -3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.6870   -2.5414 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 20 32  1  0
 32 33  1  0
 33 34  1  0
 18  6  1  0
 34 32  1  0
 32 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
M  END


  Mrv0541 05061307512D          

 34 36  0  0  0  0            999 V2000
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    9.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    7.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    6.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    3.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    6.3366    0.0000 C   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
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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
    3.8499    8.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    4.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    5.6221    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
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8499    7.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    8.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249    5.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    4.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4374    7.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  2  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 22  1  0  0  0  0
 31 12  1  0  0  0  0
 31 24  1  0  0  0  0
 32 18  1  0  0  0  0
 32 20  1  0  0  0  0
 33 19  1  0  0  0  0
 33 22  1  0  0  0  0
 34 15  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034494

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1OC=C(COC(C)=O)C2=CC(OC(=O)CC(C)(C)OC(C)=O)C3(CO3)C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3

> <INCHI_KEY>
FWKBQAVMKVZEOT-UHFFFAOYSA-N

> <FORMULA>
C24H32O10

> <MOLECULAR_WEIGHT>
480.5049

> <EXACT_MASS>
480.199547244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.76155288473865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-6-yl 3-(acetyloxy)-3-methylbutanoate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.3624416396666672

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.236658166565398

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145194191479699

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000002

> <JCHEM_REFRACTIVITY>
116.08749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acevaltrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034494
     RDKit          3D
Acevaltrate
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.5020    6.3887    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    5.6355    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    5.8014   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    4.7917    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    4.0469    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    3.0237    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.7734   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.7846   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.6101   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -0.3109   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -1.4952   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.7854   -1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -2.3781    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -3.6399    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -4.4755    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862   -3.3183   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.7811   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    2.2072   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    2.4506   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.2948   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.5919   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.2526   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    0.6174   -3.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.4902   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.8532    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    0.4514    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.7385    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.4232    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -2.5557    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -3.0820    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073   -3.1961   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.4241   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -0.7955   -2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    0.2918   -3.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    7.4739    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    6.3386    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    6.0716    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.5552    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    4.7292    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    3.3231    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    0.2123   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -1.8535    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -2.6023    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -4.2370   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -4.3298    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -4.2446    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -5.5637    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -3.3874   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -4.0265   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174   -2.2711   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.2119   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    3.4300   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.5695   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -1.3904   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.1870   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    1.3035    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.7276    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.3417    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -2.1423   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -2.5548    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -1.1686    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -2.2226    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -3.6272    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -3.7324    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.1150   -3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.6870   -2.5414 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 20 32  1  0
 32 33  1  0
 33 34  1  0
 18  6  1  0
 34 32  1  0
 32 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.416  17.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.520  13.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.853  12.392   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.813   6.420   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.956  11.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.190   8.142   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.186  15.829   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.186   7.827   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.186  10.495   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.186  13.162   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.655   7.666   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.726  15.829   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.646  10.495   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335   9.173   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.956   9.161   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.416  14.496   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5   23                                                            
CONECT    6   23                                                            
CONECT    7   13   19                                                       
CONECT    8   17   18                                                       
CONECT    9   20   23                                                       
CONECT   10   16   29                                                       
CONECT   11   16   30                                                       
CONECT   12   24   31                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3   25   29                                                  
CONECT   15    4   26   34                                                  
CONECT   16   10   11   17                                                  
CONECT   17    8   16   21                                                  
CONECT   18    8   24   32                                                  
CONECT   19    7   27   33                                                  
CONECT   20    9   28   32                                                  
CONECT   21   17   22   24                                                  
CONECT   22   21   30   33                                                  
CONECT   23    5    6    9   34                                             
CONECT   24   12   18   21   31                                             
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29   10   14                                                       
CONECT   30   11   22                                                       
CONECT   31   12   24                                                       
CONECT   32   18   20                                                       
CONECT   33   19   22                                                       
CONECT   34   15   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0034494
HETATM    1  C1  UNL     1      -3.502   6.389   1.980  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.518   5.635   1.163  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.568   5.801  -0.090  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.583   4.792   1.698  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.635   4.047   0.967  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.222   3.024   0.098  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.514   2.773  -0.018  1.00  0.00           C  
HETATM    8  O3  UNL     1      -2.904   1.785  -0.880  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.153   0.610  -1.039  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.664  -0.311  -0.082  1.00  0.00           O  
HETATM   11  C7  UNL     1      -3.270  -1.495  -0.423  1.00  0.00           C  
HETATM   12  O5  UNL     1      -3.383  -1.785  -1.624  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.764  -2.378   0.650  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.401  -3.640   0.102  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.873  -4.476   1.259  1.00  0.00           C  
HETATM   16  C11 UNL     1      -5.586  -3.318  -0.767  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.673   0.781  -0.927  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.295   2.207  -0.721  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.838   2.451  -1.333  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.383   1.295  -2.030  1.00  0.00           C  
HETATM   21  O6  UNL     1       2.377   0.592  -1.333  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.610   0.253  -1.860  1.00  0.00           C  
HETATM   23  O7  UNL     1       3.813   0.617  -3.047  1.00  0.00           O  
HETATM   24  C17 UNL     1       4.662  -0.490  -1.125  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.289  -0.853   0.263  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.003   0.451   1.017  1.00  0.00           C  
HETATM   27  C20 UNL     1       3.068  -1.738   0.350  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.403  -1.423   0.911  1.00  0.00           O  
HETATM   29  C21 UNL     1       6.072  -2.556   0.550  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.257  -3.082   1.309  1.00  0.00           C  
HETATM   31  O9  UNL     1       5.707  -3.196  -0.442  1.00  0.00           O  
HETATM   32  C23 UNL     1       0.113   0.424  -2.153  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.212  -0.795  -2.822  1.00  0.00           C  
HETATM   34  O10 UNL     1      -0.483   0.292  -3.387  1.00  0.00           O  
HETATM   35  H1  UNL     1      -3.454   7.474   1.712  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.277   6.339   3.063  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.547   6.072   1.796  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.006   3.555   1.756  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.055   4.729   0.419  1.00  0.00           H  
HETATM   40  H6  UNL     1      -3.250   3.323   0.545  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.328   0.212  -2.087  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.569  -1.854   1.228  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.964  -2.602   1.361  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.666  -4.237  -0.491  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.173  -4.330   2.123  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.882  -4.245   1.599  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.782  -5.564   1.006  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.284  -3.387  -1.845  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.434  -4.026  -0.611  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.917  -2.271  -0.620  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.270   0.212  -0.037  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.327   3.430  -1.317  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.650   1.570  -3.053  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.002  -1.390  -1.668  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.547   0.187  -1.073  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.875   1.303   0.312  1.00  0.00           H  
HETATM   57  H23 UNL     1       4.805   0.728   1.706  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.072   0.342   1.640  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.785  -2.142  -0.642  1.00  0.00           H  
HETATM   60  H26 UNL     1       3.323  -2.555   1.082  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.230  -1.169   0.750  1.00  0.00           H  
HETATM   62  H28 UNL     1       7.757  -2.223   1.784  1.00  0.00           H  
HETATM   63  H29 UNL     1       7.948  -3.627   0.631  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.863  -3.732   2.117  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.150  -1.115  -3.323  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.417  -1.687  -2.541  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   39
CONECT    6    7    7   18
CONECT    7    8   40
CONECT    8    9
CONECT    9   10   17   41
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   42   43
CONECT   14   15   16   44
CONECT   15   45   46   47
CONECT   16   48   49   50
CONECT   17   18   32   51
CONECT   18   19   19
CONECT   19   20   52
CONECT   20   21   32   53
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   54   55
CONECT   25   26   27   28
CONECT   26   56   57   58
CONECT   27   59   60   61
CONECT   28   29
CONECT   29   30   31   31
CONECT   30   62   63   64
CONECT   32   33   34
CONECT   33   34   65   66
END

HMDB0034494
     RDKit          3D
Acevaltrate
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.5020    6.3887    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    5.6355    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    5.8014   -0.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    4.7917    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    4.0469    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    3.0237    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    2.7734   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9037    1.7846   -0.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534    0.6101   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636   -0.3109   -0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2699   -1.4952   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.7854   -1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -2.3781    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4011   -3.6399    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8726   -4.4755    1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862   -3.3183   -0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731    0.7811   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953    2.2072   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    2.4506   -1.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.2948   -2.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    0.5919   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101    0.2526   -1.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    0.6174   -3.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -0.4902   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.8532    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029    0.4514    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -1.7385    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.4232    0.9114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721   -2.5557    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2568   -3.0820    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073   -3.1961   -0.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127    0.4241   -2.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117   -0.7955   -2.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826    0.2918   -3.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    7.4739    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    6.3386    3.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5467    6.0716    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.5552    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    4.7292    0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    3.3231    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    0.2123   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686   -1.8535    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -2.6023    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6663   -4.2370   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732   -4.3298    2.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -4.2446    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -5.5637    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -3.3874   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335   -4.0265   -0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9174   -2.2711   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695    0.2119   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    3.4300   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.5695   -3.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0024   -1.3904   -1.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.1870   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747    1.3035    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    0.7276    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.3417    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -2.1423   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228   -2.5548    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -1.1686    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -2.2226    1.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477   -3.6272    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625   -3.7324    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -1.1150   -3.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4166   -1.6870   -2.5414 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 20 32  1  0
 32 33  1  0
 33 34  1  0
 18  6  1  0
 34 32  1  0
 32 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  9 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acevaltric acid	Generator
(Acetyloxy)valepotriate	HMDB
Acetovaltrate	HMDB
Acetoxyvalepotriate	HMDB
Acetoxyvaltrate	HMDB
Acevaltrat	HMDB
Acevaltrate, inn	HMDB
Acevaltrato	HMDB
Acevaltratum	HMDB

Chemical Formula

C₂₄H₃₂O₁₀

Average Molecular Weight

480.5049

Monoisotopic Molecular Weight

480.199547244

IUPAC Name

4-[(acetyloxy)methyl]-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-6-yl 3-(acetyloxy)-3-methylbutanoate

Traditional Name

acevaltrate

CAS Registry Number

25161-41-5

SMILES

CC(C)CC(=O)OC1OC=C(COC(C)=O)C2=CC(OC(=O)CC(C)(C)OC(C)=O)C3(CO3)C12

InChI Identifier

InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3

InChI Key

FWKBQAVMKVZEOT-UHFFFAOYSA-N

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
Iridoid-skeleton
Bicyclic monoterpenoid
Monoterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034494)

Cellular substructure

Extracellular (HMDB: HMDB0034494)
Membrane (HMDB: HMDB0034494)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034494)

Source

Endogenous

Endogenous (HMDB: HMDB0034494)

Plant

Plant (HMDB: HMDB0034494)

Exogenous

Food

Food (HMDB: HMDB0034494)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034494)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034494)

Nutrient

Nutrient (HMDB: HMDB0034494)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034494)

Emulsifier (HMDB: HMDB0034494)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 - 84 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	9.67 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	2.71	ALOGPS
logP	1.36	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18.24	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.96 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	116.09 m³·mol⁻¹	ChemAxon
Polarizability	49.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.941	31661259
DarkChem	[M-H]-	206.078	31661259
DeepCCS	[M-2H]-	248.365	30932474
DeepCCS	[M+Na]+	223.912	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	208.0	32859911
AllCCS	[M+NH4]+	211.2	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	208.3	32859911
AllCCS	[M+Na-2H]-	209.7	32859911
AllCCS	[M+HCOO]-	211.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acevaltrate	CC(C)CC(=O)OC1OC=C(COC(C)=O)C2=CC(OC(=O)CC(C)(C)OC(C)=O)C3(CO3)C12	4338.8	Standard polar	33892256
Acevaltrate	CC(C)CC(=O)OC1OC=C(COC(C)=O)C2=CC(OC(=O)CC(C)(C)OC(C)=O)C3(CO3)C12	2641.4	Standard non polar	33892256
Acevaltrate	CC(C)CC(=O)OC1OC=C(COC(C)=O)C2=CC(OC(=O)CC(C)(C)OC(C)=O)C3(CO3)C12	2880.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acevaltrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9557600000-d130463ccdd2dd29b929	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acevaltrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 10V, Positive-QTOF	splash10-0079-7405900000-4423f1528fe4218d0aed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 20V, Positive-QTOF	splash10-000l-9303100000-bee601821263b4473235	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 40V, Positive-QTOF	splash10-052u-9343000000-d6e10546c6864e44a77e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 10V, Negative-QTOF	splash10-001i-9102400000-f4ca5ffec3671bfac3ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 20V, Negative-QTOF	splash10-053i-9217200000-af850e2673f91c130c64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 40V, Negative-QTOF	splash10-0a59-9102000000-152355387ea0bdb8520a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 10V, Positive-QTOF	splash10-00di-0019500000-cc102aa1aab2a8a0b8f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 20V, Positive-QTOF	splash10-052o-6029300000-4c15187f741229de7542	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 40V, Positive-QTOF	splash10-00ko-9028100000-787b1cab1bda1a12c7a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 10V, Negative-QTOF	splash10-002r-2009200000-2165e7cee1aba7002c49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 20V, Negative-QTOF	splash10-0a4s-8009100000-b25b49454bc8ba908cc3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acevaltrate 40V, Negative-QTOF	splash10-052f-9003000000-bc20b6788e447d4e3bd2	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acevaltrate

METLIN ID

Not Available

PubChem Compound

22245467

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1522191

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Acevaltrate (HMDB0034494)

MOL for HMDB0034494 (Acevaltrate)

3D MOL for HMDB0034494 (Acevaltrate)

3D SDF for HMDB0034494 (Acevaltrate)

3D-SDF for HMDB0034494 (Acevaltrate)

PDB for HMDB0034494 (Acevaltrate)

3D PDB for HMDB0034494 (Acevaltrate)

SMILES for HMDB0034494 (Acevaltrate)

INCHI for HMDB0034494 (Acevaltrate)

Structure for HMDB0034494 (Acevaltrate)

3D Structure for HMDB0034494 (Acevaltrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra