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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:24:24 UTC

Update Date

2022-03-07 02:53:48 UTC

HMDB ID

HMDB0033655

Secondary Accession Numbers

HMDB33655

Metabolite Identification

Common Name

7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)

Description

7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Based on a literature review a small amount of articles have been published on 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate).

Structure

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


  Mrv0541 05061307162D          

 35 37  0  0  0  0            999 V2000
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640   -3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015   -3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0015    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8746    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3245    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1765    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1140    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5890    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7015   -1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9390    3.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3035    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9390    1.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7015   -0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640   -0.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 15  2  1  0  0  0  0
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 22 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
 25  6  1  0  0  0  0
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 26 14  1  0  0  0  0
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 33 26  1  0  0  0  0
 34 19  1  0  0  0  0
 34 21  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
M  END

HMDB0033655
     RDKit          3D
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)
 73 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307162D          

 35 37  0  0  0  0            999 V2000
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640   -3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 14  1  0  0  0  0
 33 26  1  0  0  0  0
 34 19  1  0  0  0  0
 34 21  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033655

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3

> <INCHI_KEY>
OOOMMEPVIHNIQK-UHFFFAOYSA-N

> <FORMULA>
C26H38O9

> <MOLECULAR_WEIGHT>
494.5745

> <EXACT_MASS>
494.251582814

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
53.93425193368012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.798008502666665

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.23699674547842

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.129275848505372

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421063379382895

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
125.31349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033655
     RDKit          3D
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)
 73 75  0  0  0  0  0  0  0  0999 V2000
   -6.2628   -2.9059   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472   -2.3499   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -1.5565    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -0.3970   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -2.4474    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.6719    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -1.3164    2.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -1.3594    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.6224    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.3465    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.7960    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.1234    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -2.5325    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -2.7401    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -2.3429    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -1.7144    2.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -2.6293    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -3.3479   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -4.6594   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734   -2.5238   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258   -3.6223   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -0.1040    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.1745    0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.4959   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    2.6118    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    3.8144    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    3.9141   -1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    5.0090    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    6.1596   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    7.3919    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    5.7886   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    0.3756   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.6747    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    1.6519    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.8783    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -2.6565   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -4.0286   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931   -2.5649   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144   -3.1667   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -1.6691   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -1.1771    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    0.4753   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -0.1225   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -0.5732   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -3.2568    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -2.9192   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -0.3935    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.2143    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.9819    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -3.0852   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -3.1500    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -1.6530    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -4.4954   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -5.4231   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -4.9705    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.7996   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -3.2368   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -1.9969   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.7496   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.2783   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    1.8507   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    5.2266    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    4.8160    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    6.3834   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    8.2807    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    7.2766    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    7.5216    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    4.8199   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    6.5688   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    5.6289   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    0.0431   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    2.3138   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.5261    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 12 22  2  0
 22 23  1  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
 34 35  1  0
 33  9  1  0
 32 11  1  0
 35 33  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 13 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 24 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  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       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.533  -7.186   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.843  -5.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.531   1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.003   7.484   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.899   6.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.533  -4.519   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.272   3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.463   4.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.613   3.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.613   0.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.551  -0.329   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.303  -5.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.531   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.843   2.149   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.303   2.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.865   2.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.303  -3.185   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.923   4.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.533   0.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.303  -0.518   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.233   6.150   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.027   1.136   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.843  -3.185   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.198   1.127   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      24.153   6.150   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      28.567   5.380   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      24.153   3.483   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      21.843  -0.518   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.520   0.816   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      16.532   3.437   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      19.533  -1.852   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   25                                                            
CONECT    6   25                                                            
CONECT    7    1   16                                                       
CONECT    8   15   20                                                       
CONECT    9   16   21                                                       
CONECT   10   18   19                                                       
CONECT   11   22   25                                                       
CONECT   12   17   31                                                       
CONECT   13   17   32                                                       
CONECT   14   26   33                                                       
CONECT   15    2    3    8                                                  
CONECT   16    4    7    9                                                  
CONECT   17   12   13   18                                                  
CONECT   18   10   17   23                                                  
CONECT   19   10   26   34                                                  
CONECT   20    8   27   35                                                  
CONECT   21    9   28   34                                                  
CONECT   22   11   29   31                                                  
CONECT   23   18   24   26                                                  
CONECT   24   23   32   35                                                  
CONECT   25    5    6   11   30                                             
CONECT   26   14   19   23   33                                             
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   25                                                            
CONECT   31   12   22                                                       
CONECT   32   13   24                                                       
CONECT   33   14   26                                                       
CONECT   34   19   21                                                       
CONECT   35   20   24                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0033655
HETATM    1  C1  UNL     1      -6.263  -2.906  -2.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.847  -2.350  -0.738  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.816  -1.556   0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.285  -0.397  -0.737  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.685  -2.447   0.511  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.677  -1.672   1.274  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.934  -1.316   2.450  1.00  0.00           O  
HETATM    8  O2  UNL     1      -2.463  -1.359   0.658  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.487  -0.622   1.369  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.205  -1.346   1.468  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.706  -0.796   0.683  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.123  -1.123   0.413  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.519  -2.533   0.448  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.877  -2.740   0.243  1.00  0.00           O  
HETATM   15  C12 UNL     1       4.907  -2.343   1.047  1.00  0.00           C  
HETATM   16  O4  UNL     1       4.612  -1.714   2.120  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.308  -2.629   0.691  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.361  -3.348  -0.625  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.596  -4.659  -0.572  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.873  -2.524  -1.790  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.726  -3.622  -0.869  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.927  -0.104   0.200  1.00  0.00           C  
HETATM   23  O6  UNL     1       2.438   1.175   0.240  1.00  0.00           O  
HETATM   24  C18 UNL     1       1.127   1.496  -0.136  1.00  0.00           C  
HETATM   25  O7  UNL     1       0.696   2.612   0.624  1.00  0.00           O  
HETATM   26  C19 UNL     1       0.475   3.814   0.016  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.659   3.914  -1.221  1.00  0.00           O  
HETATM   28  C20 UNL     1       0.023   5.009   0.769  1.00  0.00           C  
HETATM   29  C21 UNL     1      -0.141   6.160  -0.166  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.602   7.392   0.581  1.00  0.00           C  
HETATM   31  C23 UNL     1      -1.143   5.789  -1.219  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.145   0.376  -0.055  1.00  0.00           C  
HETATM   33  C25 UNL     1      -1.117   0.675   0.680  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.071   1.652   0.303  1.00  0.00           C  
HETATM   35  O9  UNL     1      -1.207   1.878   1.410  1.00  0.00           O  
HETATM   36  H1  UNL     1      -5.192  -2.656  -2.146  1.00  0.00           H  
HETATM   37  H2  UNL     1      -6.339  -4.029  -1.990  1.00  0.00           H  
HETATM   38  H3  UNL     1      -6.793  -2.565  -2.917  1.00  0.00           H  
HETATM   39  H4  UNL     1      -7.214  -3.167  -0.098  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.673  -1.669  -0.979  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.327  -1.177   0.949  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.210   0.475  -0.061  1.00  0.00           H  
HETATM   43  H8  UNL     1      -6.034  -0.123  -1.512  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.274  -0.573  -1.154  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.070  -3.257   1.169  1.00  0.00           H  
HETATM   46  H11 UNL     1      -4.203  -2.919  -0.366  1.00  0.00           H  
HETATM   47  H12 UNL     1      -1.869  -0.394   2.382  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.054  -2.214   2.105  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.139  -2.982   1.393  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.993  -3.085  -0.386  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.846  -3.150   1.488  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.850  -1.653   0.552  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.630  -4.495  -1.102  1.00  0.00           H  
HETATM   54  H19 UNL     1       6.215  -5.423  -1.083  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.477  -4.970   0.478  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.114  -1.800  -1.474  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.415  -3.237  -2.517  1.00  0.00           H  
HETATM   58  H23 UNL     1       6.737  -1.997  -2.279  1.00  0.00           H  
HETATM   59  H24 UNL     1       8.190  -2.750  -0.985  1.00  0.00           H  
HETATM   60  H25 UNL     1       3.989  -0.278  -0.011  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.206   1.851  -1.207  1.00  0.00           H  
HETATM   62  H27 UNL     1       0.816   5.227   1.528  1.00  0.00           H  
HETATM   63  H28 UNL     1      -0.943   4.816   1.286  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.826   6.383  -0.624  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.064   8.281   0.193  1.00  0.00           H  
HETATM   66  H31 UNL     1      -0.279   7.277   1.635  1.00  0.00           H  
HETATM   67  H32 UNL     1      -1.693   7.522   0.575  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.640   4.820  -0.972  1.00  0.00           H  
HETATM   69  H34 UNL     1      -1.917   6.569  -1.380  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.620   5.629  -2.178  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.118   0.043  -1.093  1.00  0.00           H  
HETATM   72  H37 UNL     1      -1.915   2.314  -0.555  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.156   1.526   0.582  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4    5   41
CONECT    4   42   43   44
CONECT    5    6   45   46
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   33   47
CONECT   10   11   11   48
CONECT   11   12   32
CONECT   12   13   22   22
CONECT   13   14   49   50
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   51   52
CONECT   18   19   20   21
CONECT   19   53   54   55
CONECT   20   56   57   58
CONECT   21   59
CONECT   22   23   60
CONECT   23   24
CONECT   24   25   32   61
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   62   63
CONECT   29   30   31   64
CONECT   30   65   66   67
CONECT   31   68   69   70
CONECT   32   33   71
CONECT   33   34   35
CONECT   34   35   72   73
END

HMDB0033655
     RDKit          3D
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)
 73 75  0  0  0  0  0  0  0  0999 V2000
   -6.2628   -2.9059   -2.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472   -2.3499   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157   -1.5565    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854   -0.3970   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850   -2.4474    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -1.6719    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -1.3164    2.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -1.3594    0.6582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -0.6224    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -1.3465    1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -0.7960    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.1234    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191   -2.5325    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -2.7401    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -2.3429    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6115   -1.7144    2.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3084   -2.6293    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -3.3479   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959   -4.6594   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734   -2.5238   -1.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7258   -3.6223   -0.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -0.1040    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.1745    0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.4959   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957    2.6118    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4745    3.8144    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593    3.9141   -1.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227    5.0090    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    6.1596   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022    7.3919    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    5.7886   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    0.3756   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.6747    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    1.6519    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.8783    1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -2.6565   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3388   -4.0286   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7931   -2.5649   -2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144   -3.1667   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6729   -1.6691   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3268   -1.1771    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2096    0.4753   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -0.1225   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -0.5732   -1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -3.2568    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031   -2.9192   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -0.3935    2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.2143    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.9819    1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -3.0852   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   -3.1500    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8502   -1.6530    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   -4.4954   -1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -5.4231   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766   -4.9705    0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.7996   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -3.2368   -2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -1.9969   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1898   -2.7496   -0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9893   -0.2783   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    1.8507   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156    5.2266    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    4.8160    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    6.3834   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    8.2807    0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    7.2766    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6932    7.5216    0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    4.8199   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    6.5688   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195    5.6289   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    0.0431   -1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    2.3138   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    1.5261    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 12 22  2  0
 22 23  1  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
 34 35  1  0
 33  9  1  0
 32 11  1  0
 35 33  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 13 49  1  0
 13 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 24 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,11-Bisdeacetylvaltric acid 7-(3-methylpentanoic acid) 11-(3-hydroxy-3-methylbutanoic acid)	Generator
4-{[(3-hydroxy-3-methylbutanoyl)oxy]methyl}-1-[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-6-yl 3-methylpentanoic acid	Generator

Chemical Formula

C₂₆H₃₈O₉

Average Molecular Weight

494.5745

Monoisotopic Molecular Weight

494.251582814

IUPAC Name

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

Traditional Name

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

CAS Registry Number

137088-15-4

SMILES

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

InChI Identifier

InChI=1S/C26H38O9/c1-7-16(4)9-21(28)34-19-10-18-17(12-31-22(29)11-25(5,6)30)13-32-24(23(18)26(19)14-33-26)35-20(27)8-15(2)3/h10,13,15-16,19,23-24,30H,7-9,11-12,14H2,1-6H3

InChI Key

OOOMMEPVIHNIQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0033655)
Cell membrane (HMDB: HMDB0033655)

Cellular substructure

Extracellular (HMDB: HMDB0033655)
Membrane (HMDB: HMDB0033655)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033655)

Source

Endogenous

Endogenous (HMDB: HMDB0033655)

Plant

Plant (HMDB: HMDB0033655)

Animal

Animal (HMDB: HMDB0033655)

Exogenous

Food

Food (HMDB: HMDB0033655)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0033655)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0033655)

Cellular process

Cell signaling (HMDB: HMDB0033655)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0033655)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033655)

Nutrient

Nutrient (HMDB: HMDB0033655)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033655)

Emulsifier (HMDB: HMDB0033655)

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	0.01 g/L	ALOGPS
logP	3.28	ALOGPS
logP	2.8	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	120.89 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	125.31 m³·mol⁻¹	ChemAxon
Polarizability	53.93 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]+	216.131	31661259
DarkChem	[M-H]-	209.578	31661259
DeepCCS	[M-2H]-	248.74	30932474
DeepCCS	[M+Na]+	224.181	30932474
AllCCS	[M+H]+	215.8	32859911
AllCCS	[M+H-H2O]+	214.4	32859911
AllCCS	[M+NH4]+	217.2	32859911
AllCCS	[M+Na]+	217.5	32859911
AllCCS	[M-H]-	209.0	32859911
AllCCS	[M+Na-2H]-	210.8	32859911
AllCCS	[M+HCOO]-	213.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)	CCC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1	4427.1	Standard polar	33892256
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)	CCC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1	2868.2	Standard non polar	33892256
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate)	CCC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1	3061.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate),1TMS,isomer #1	CCC(C)CC(=O)OC1C=C2C(COC(=O)CC(C)(C)O[Si](C)(C)C)=COC(OC(=O)CC(C)C)C2C12CO2	3162.6	Semi standard non polar	33892256
7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate),1TBDMS,isomer #1	CCC(C)CC(=O)OC1C=C2C(COC(=O)CC(C)(C)O[Si](C)(C)C(C)(C)C)=COC(OC(=O)CC(C)C)C2C12CO2	3395.8	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 - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9005000000-41e3450f5bebc18da24d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) GC-MS (1 TMS) - 70eV, Positive	splash10-0pis-9200410000-324a50f98cb8c710128f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 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 - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 10V, Positive-QTOF	splash10-004s-9105600000-654c029d27b555bb8689	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 20V, Positive-QTOF	splash10-0553-9002000000-f987916222d528200265	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 40V, Positive-QTOF	splash10-0a4i-9022000000-65712061b91a6541a454	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 10V, Negative-QTOF	splash10-001i-9001200000-05bb736267eaf00a8950	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 20V, Negative-QTOF	splash10-00l2-9213200000-37c4f074c422ea34ad5b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 40V, Negative-QTOF	splash10-00ls-9211000000-80dbf02cc44504d1a5aa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 10V, Negative-QTOF	splash10-0002-9200200000-7331822648df02ad45ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 20V, Negative-QTOF	splash10-0a4m-9110000000-2b4ba2211454655f2071	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 40V, Negative-QTOF	splash10-0006-9066100000-4bb1e335b03eea9f3332	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 10V, Positive-QTOF	splash10-004i-0094100000-4f810555d67d1e610e99	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 20V, Positive-QTOF	splash10-002g-7093300000-f4bc2968155749f275d0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) 40V, Positive-QTOF	splash10-052f-9134400000-64e330a925d1d47ced26	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

FDB011757

KNApSAcK ID

Not Available

Chemspider ID

35013652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751476

PDB ID

Not Available

ChEBI ID

173236

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate) (HMDB0033655)

MOL for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

3D MOL for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

3D SDF for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

3D-SDF for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

PDB for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

3D PDB for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

SMILES for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

INCHI for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

Structure for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

3D Structure for HMDB0033655 (7,11-Bisdeacetylvaltrate 7-(3-methylpentanoate) 11-(3-hydroxy-3-methylbutanoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra