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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:17 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033653

Secondary Accession Numbers

HMDB33653

Metabolite Identification

Common Name

1-alpha-Acevaltrate

Description

1-alpha-Acevaltrate, also known as 1-a-acevaltric acid or 1-α-acevaltrate, belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 1-alpha-Acevaltrate has been detected, but not quantified in, several different foods, such as green tea, fats and oils, black tea, herbal tea, and teas (Camellia sinensis). This could make 1-alpha-acevaltrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-alpha-Acevaltrate.

Structure

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


  Mrv0541 05061307162D          

 34 36  0  0  0  0            999 V2000
    7.4519    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    6.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    4.6770    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
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   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
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    6.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    5.3445    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
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    5.4307    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    6.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  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 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  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 22  2  0  0  0  0
 29  9  1  0  0  0  0
 29 14  1  0  0  0  0
 30 10  1  0  0  0  0
 30 23  1  0  0  0  0
 31 11  1  0  0  0  0
 31 24  1  0  0  0  0
 32 15  1  0  0  0  0
 32 21  1  0  0  0  0
 33 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 22  1  0  0  0  0
 34 23  1  0  0  0  0
M  END

HMDB0033653
     RDKit          3D
1-alpha-Acevaltrate
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.0403    5.6950   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    5.1830   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    5.4450   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    4.4010    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    3.9131    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.0538    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    3.3424    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    2.5030   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    1.2085   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.3611   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.2503   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.0657   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.1078   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -1.6522   -1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -1.3775   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263   -2.0348   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259   -0.5991   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -2.1655    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0583    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -1.5227    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.7114   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    1.8555    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.5857   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.2380   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.5515   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -1.1937   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -1.0574   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -2.0552   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -2.1510    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -3.0595    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -0.7840    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.2445   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.2831   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -1.6232   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    4.9076   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    6.0973   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    6.5077   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    3.3269    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    4.7524    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    4.2372    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.2286   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9949   -1.2275   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -2.8236    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -2.8873    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -4.1422    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -2.9001    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.5130    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.0969    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -1.4364    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.3135    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.2599   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.2325   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -3.0882   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563   -1.6745   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -2.5307    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -4.1167    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -2.8273    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7726   -2.9698    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9679   -0.2189    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.9076    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -1.4095   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.8237   -2.5125 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
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 22  6  1  0
 34 32  1  0
 32 21  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
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
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 20 50  1  0
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 20 52  1  0
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 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
M  END


  Mrv0541 05061307162D          

 34 36  0  0  0  0            999 V2000
    7.4519    7.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    6.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    4.6770    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
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0394    6.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   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
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    6.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    5.3445    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
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    5.4307    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
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    6.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
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 15  6  1  0  0  0  0
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 16 10  2  0  0  0  0
 17  8  2  0  0  0  0
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 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
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 21 13  1  0  0  0  0
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 23 20  1  0  0  0  0
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 24 18  1  0  0  0  0
 24 20  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
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 29  9  1  0  0  0  0
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 31 24  1  0  0  0  0
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 33 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 22  1  0  0  0  0
 34 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033653

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1

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

> <INCHI_KEY>
VSUJAXGURPSNJL-UHFFFAOYSA-N

> <FORMULA>
C24H32O10

> <MOLECULAR_WEIGHT>
480.5049

> <EXACT_MASS>
480.199547244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.8846214324806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
1.8845366739999991

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.234047910867936

> <JCHEM_PKA_STRONGEST_BASIC>
-4.145449435672437

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000002

> <JCHEM_REFRACTIVITY>
115.82059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033653
     RDKit          3D
1-alpha-Acevaltrate
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.0403    5.6950   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    5.1830   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    5.4450   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    4.4010    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    3.9131    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.0538    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    3.3424    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    2.5030   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    1.2085   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.3611   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.2503   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.0657   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.1078   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -1.6522   -1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -1.3775   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263   -2.0348   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259   -0.5991   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -2.1655    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0583    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -1.5227    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.7114   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    1.8555    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.5857   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.2380   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.5515   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -1.1937   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -1.0574   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -2.0552   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -2.1510    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -3.0595    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -0.7840    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.2445   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.2831   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -1.6232   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    4.9076   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    6.0973   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    6.5077   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    3.3269    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    4.7524    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    4.2372    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.2286   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.4417    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413   -2.5624   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -2.7359   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -1.2275   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -2.8236    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -2.8873    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -4.1422    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -2.9001    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.5130    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.0969    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -1.4364    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.3135    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.2599   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.2325   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -3.0882   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563   -1.6745   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -2.5307    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -4.1167    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -2.8273    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7726   -2.9698    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593   -0.1890    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.2189    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.9076    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -1.4095   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.8237   -2.5125 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
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 22  6  1  0
 34 32  1  0
 32 21  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
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 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      13.910  14.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.910  11.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.600  12.805   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.146   8.730   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.524  10.452   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.140  12.805   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.520  10.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.830  11.471   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.989   9.976   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.600  10.137   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.668  11.483   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.290  11.471   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   15                                                            
CONECT    7   12   19                                                       
CONECT    8   17   18                                                       
CONECT    9   16   29                                                       
CONECT   10   16   30                                                       
CONECT   11   24   31                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    4   21                                                  
CONECT   14    5   25   29                                                  
CONECT   15    6   26   32                                                  
CONECT   16    9   10   17                                                  
CONECT   17    8   16   20                                                  
CONECT   18    8   24   33                                                  
CONECT   19    7   27   33                                                  
CONECT   20   17   23   24                                                  
CONECT   21   13   22   32                                                  
CONECT   22   21   28   34                                                  
CONECT   23   20   30   34                                                  
CONECT   24   11   18   20   31                                             
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   19                                                            
CONECT   28   22                                                            
CONECT   29    9   14                                                       
CONECT   30   10   23                                                       
CONECT   31   11   24                                                       
CONECT   32   15   21                                                       
CONECT   33   18   19                                                       
CONECT   34   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0033653
HETATM    1  C1  UNL     1      -3.040   5.695  -1.410  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.981   5.183  -0.505  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.753   5.445  -0.698  1.00  0.00           O  
HETATM    4  O2  UNL     1      -2.357   4.401   0.574  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.371   3.913   1.433  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.405   3.054   0.695  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.886   3.342   0.635  1.00  0.00           C  
HETATM    8  O3  UNL     1       1.713   2.503  -0.066  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.403   1.208  -0.542  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.417   0.361  -0.012  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.389  -0.250  -0.775  1.00  0.00           C  
HETATM   12  O5  UNL     1       3.404  -0.066  -2.019  1.00  0.00           O  
HETATM   13  C8  UNL     1       4.386  -1.108  -0.096  1.00  0.00           C  
HETATM   14  O6  UNL     1       5.319  -1.652  -1.013  1.00  0.00           O  
HETATM   15  C9  UNL     1       6.658  -1.377  -1.019  1.00  0.00           C  
HETATM   16  C10 UNL     1       7.526  -2.035  -2.061  1.00  0.00           C  
HETATM   17  O7  UNL     1       7.126  -0.599  -0.174  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.704  -2.165   0.716  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.724  -3.058   1.418  1.00  0.00           C  
HETATM   20  C13 UNL     1       2.798  -1.523   1.749  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.076   0.711  -0.101  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.866   1.856   0.010  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.032   1.586  -0.557  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.036   0.238  -1.127  1.00  0.00           C  
HETATM   25  O8  UNL     1      -2.932  -0.552  -0.406  1.00  0.00           O  
HETATM   26  C18 UNL     1      -3.959  -1.194  -1.065  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.074  -1.057  -2.317  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.964  -2.055  -0.397  1.00  0.00           C  
HETATM   29  C20 UNL     1      -4.745  -2.151   1.081  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.840  -3.059   1.638  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.900  -0.784   1.706  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.607  -0.245  -1.015  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.045  -1.283  -1.734  1.00  0.00           C  
HETATM   34  O10 UNL     1      -0.537  -1.623  -0.447  1.00  0.00           O  
HETATM   35  H1  UNL     1      -3.489   4.908  -2.031  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.855   6.097  -0.755  1.00  0.00           H  
HETATM   37  H3  UNL     1      -2.570   6.508  -2.022  1.00  0.00           H  
HETATM   38  H4  UNL     1      -1.826   3.327   2.226  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.795   4.752   1.910  1.00  0.00           H  
HETATM   40  H6  UNL     1       1.225   4.237   1.148  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.547   1.229  -1.665  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.977  -0.442   0.577  1.00  0.00           H  
HETATM   43  H9  UNL     1       8.341  -2.562  -1.523  1.00  0.00           H  
HETATM   44  H10 UNL     1       6.945  -2.736  -2.665  1.00  0.00           H  
HETATM   45  H11 UNL     1       7.995  -1.227  -2.655  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.088  -2.824   0.071  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.751  -2.887   1.036  1.00  0.00           H  
HETATM   48  H14 UNL     1       4.500  -4.142   1.233  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.684  -2.900   2.498  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.174  -0.513   2.010  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.845  -2.097   2.717  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.757  -1.436   1.390  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.198   0.314   0.935  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.880   2.260  -0.600  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.298   0.232  -2.189  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.809  -3.088  -0.828  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.956  -1.674  -0.663  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.743  -2.531   1.292  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.477  -4.117   1.498  1.00  0.00           H  
HETATM   60  H26 UNL     1      -6.087  -2.827   2.680  1.00  0.00           H  
HETATM   61  H27 UNL     1      -6.773  -2.970   1.052  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.659  -0.189   1.148  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.968  -0.219   1.771  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.301  -0.908   2.731  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.026  -1.410  -1.915  1.00  0.00           H  
HETATM   66  H32 UNL     1      -0.653  -1.824  -2.512  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   22
CONECT    7    8   40
CONECT    8    9
CONECT    9   10   21   41
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   18   42
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   43   44   45
CONECT   18   19   20   46
CONECT   19   47   48   49
CONECT   20   50   51   52
CONECT   21   22   32   53
CONECT   22   23   23
CONECT   23   24   54
CONECT   24   25   32   55
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   56   57
CONECT   29   30   31   58
CONECT   30   59   60   61
CONECT   31   62   63   64
CONECT   32   33   34
CONECT   33   34   65   66
END

HMDB0033653
     RDKit          3D
1-alpha-Acevaltrate
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.0403    5.6950   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    5.1830   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    5.4450   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    4.4010    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    3.9131    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.0538    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    3.3424    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128    2.5030   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    1.2085   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    0.3611   -0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -0.2503   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -0.0657   -2.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855   -1.1078   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3189   -1.6522   -1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -1.3775   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263   -2.0348   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1259   -0.5991   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039   -2.1655    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -3.0583    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977   -1.5227    1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    0.7114   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    1.8555    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    1.5857   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.2380   -1.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.5515   -0.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -1.1937   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -1.0574   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -2.0552   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445   -2.1510    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8396   -3.0595    1.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996   -0.7840    1.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6066   -0.2445   -1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.2831   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -1.6232   -0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894    4.9076   -2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    6.0973   -0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    6.5077   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    3.3269    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948    4.7524    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    4.2372    1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    1.2286   -1.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.4417    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3413   -2.5624   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -2.7359   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -1.2275   -2.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881   -2.8236    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507   -2.8873    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -4.1422    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -2.9001    2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.5130    2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -2.0969    2.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567   -1.4364    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.3135    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.2599   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    0.2325   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091   -3.0882   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563   -1.6745   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -2.5307    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4771   -4.1167    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0866   -2.8273    2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7726   -2.9698    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593   -0.1890    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.2189    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.9076    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -1.4095   -1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.8237   -2.5125 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
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 24 32  1  0
 32 33  1  0
 33 34  1  0
 22  6  1  0
 34 32  1  0
 32 21  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
 16 43  1  0
 16 44  1  0
 16 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 24 55  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
 30 61  1  0
 31 62  1  0
 31 63  1  0
 31 64  1  0
 33 65  1  0
 33 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-a-Acevaltrate	Generator
1-a-Acevaltric acid	Generator
1-alpha-Acevaltric acid	Generator
1-Α-acevaltrate	Generator
1-Α-acevaltric acid	Generator
((6-amino-1,3,5-Triazin-2,4-diyl)diimino)bis-methanol	HMDB
((6-amino-1,3,5-Triazine-2,4-diyl)diimino)bismethanol	HMDB
4-[(Acetyloxy)methyl]-6-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-1-yl 2-(acetyloxy)-3-methylbutanoic acid	Generator

Chemical Formula

C₂₄H₃₂O₁₀

Average Molecular Weight

480.5049

Monoisotopic Molecular Weight

480.199547244

IUPAC Name

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

Traditional Name

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

CAS Registry Number

78700-02-4

SMILES

CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1

InChI Identifier

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

InChI Key

VSUJAXGURPSNJL-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

Cellular substructure

Extracellular (HMDB: HMDB0033653)
Membrane (HMDB: HMDB0033653)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033653)

Source

Endogenous

Endogenous (HMDB: HMDB0033653)

Plant

Plant (HMDB: HMDB0033653)

Exogenous

Food

Food (HMDB: HMDB0033653)

Tea

Fat and oil

Fats and oils (FooDB: FOOD00864)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0033653)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033653)

Nutrient

Nutrient (HMDB: HMDB0033653)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033653)

Emulsifier (HMDB: HMDB0033653)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.68	ALOGPS
logP	1.88	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.23	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	115.82 m³·mol⁻¹	ChemAxon
Polarizability	49.88 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]+	210.053	31661259
DarkChem	[M-H]-	208.134	31661259
DeepCCS	[M-2H]-	238.341	30932474
DeepCCS	[M+Na]+	213.767	30932474
AllCCS	[M+H]+	209.6	32859911
AllCCS	[M+H-H2O]+	207.9	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.6	32859911
AllCCS	[M-H]-	207.7	32859911
AllCCS	[M+Na-2H]-	209.1	32859911
AllCCS	[M+HCOO]-	210.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-alpha-Acevaltrate	CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1	4336.7	Standard polar	33892256
1-alpha-Acevaltrate	CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1	2849.0	Standard non polar	33892256
1-alpha-Acevaltrate	CC(C)CC(=O)OC1C=C2C(C(OC(=O)C(OC(C)=O)C(C)C)OC=C2COC(C)=O)C11CO1	2898.1	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 - 1-alpha-Acevaltrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-8938700000-6ea24a5b331a9f95260c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-alpha-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 - 1-alpha-Acevaltrate 10V, Positive-QTOF	splash10-007c-6726900000-2b7eda1df9c473b1fd14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 20V, Positive-QTOF	splash10-000f-9514200000-04f786eaa9993679ac33	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 40V, Positive-QTOF	splash10-0f79-9183000000-07103dea034d93a89625	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 10V, Negative-QTOF	splash10-000f-7908700000-13f21671a55e4122347f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 20V, Negative-QTOF	splash10-052o-9636100000-280a62b2d3948d7dc96d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 40V, Negative-QTOF	splash10-0a4l-9222000000-7ccb002cbf2750ee714c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 10V, Positive-QTOF	splash10-00di-0069400000-8dab3487ba552c7abdee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 20V, Positive-QTOF	splash10-053v-9033300000-ac7bb3dd46c8d617ea45	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 40V, Positive-QTOF	splash10-01ox-8294500000-f8d54cb059647a5e0d4f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 10V, Negative-QTOF	splash10-05r0-9635600000-a57149e16941dbb65183	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 20V, Negative-QTOF	splash10-0a4i-9101000000-fe2fda295b0515047aab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-alpha-Acevaltrate 40V, Negative-QTOF	splash10-052f-9052100000-659209306a00a9d6e91c	2021-09-22	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

FDB011755

KNApSAcK ID

C00055376

Chemspider ID

35013650

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751474

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 1-alpha-Acevaltrate (HMDB0033653)

MOL for HMDB0033653 (1-alpha-Acevaltrate)

3D MOL for HMDB0033653 (1-alpha-Acevaltrate)

3D SDF for HMDB0033653 (1-alpha-Acevaltrate)

3D-SDF for HMDB0033653 (1-alpha-Acevaltrate)

PDB for HMDB0033653 (1-alpha-Acevaltrate)

3D PDB for HMDB0033653 (1-alpha-Acevaltrate)

SMILES for HMDB0033653 (1-alpha-Acevaltrate)

INCHI for HMDB0033653 (1-alpha-Acevaltrate)

Structure for HMDB0033653 (1-alpha-Acevaltrate)

3D Structure for HMDB0033653 (1-alpha-Acevaltrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra