Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:18:20 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034463

Secondary Accession Numbers

HMDB34463

Metabolite Identification

Common Name

Austin

Description

Austin belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review a significant number of articles have been published on Austin.

Structure

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


  Mrv0541 05061307502D          

 36 40  0  0  0  0            999 V2000
    3.6722    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    2.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -0.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  2  0  0  0  0
 30 20  2  0  0  0  0
 31 21  2  0  0  0  0
 32 27  1  0  0  0  0
 33 15  1  0  0  0  0
 33 20  1  0  0  0  0
 34 16  1  0  0  0  0
 34 19  1  0  0  0  0
 35 17  1  0  0  0  0
 35 22  1  0  0  0  0
 36 21  1  0  0  0  0
 36 24  1  0  0  0  0
M  END

HMDB0034463
     RDKit          3D
Austin
 68 72  0  0  0  0  0  0  0  0999 V2000
    1.6463    0.3670   -2.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.1578   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.1965   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -2.1444   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -1.0350   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    0.1982   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    0.3727   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.3849    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6613    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.6194   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.4790    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.3745   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    2.4929   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.9286   -2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    1.2279   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.7941    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    0.5095    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    1.8562    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    1.2920    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.3239   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.9991   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.8257   -2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.0774   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.2869   -2.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.7230   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -0.1628    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    1.0642    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.0772    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -0.7304   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -2.1073   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.5059   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -1.6515   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -2.2294    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -3.5702    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -4.1840    2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -4.3497    0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -0.4711   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3610   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -1.7242   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -3.1128   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -2.2874   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    1.4283    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    2.2556   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    3.1650    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    3.4543    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    4.5493    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.1916    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -0.0246    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    1.4308    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    2.4903   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    2.5372    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    2.1617    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.8284    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.6857   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    1.3510   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    1.4116    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    1.8719    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.8036    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -0.5052    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.8303    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.5411    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.3322   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.2066   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.8606   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -2.4531   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.4507    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -4.8251    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -4.8661    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 15  2  1  0
 31 16  1  0
 32  3  1  0
 15  8  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
M  END


  Mrv0541 05061307502D          

 36 40  0  0  0  0            999 V2000
    3.6722    1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9051    3.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030   -1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0097    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   -0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5333    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5679    0.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3473    0.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157   -1.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146    2.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -0.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    1.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18 13  2  0  0  0  0
 19 18  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 23 11  1  0  0  0  0
 23 18  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  1  0  0  0  0
 28 16  2  0  0  0  0
 29 17  2  0  0  0  0
 30 20  2  0  0  0  0
 31 21  2  0  0  0  0
 32 27  1  0  0  0  0
 33 15  1  0  0  0  0
 33 20  1  0  0  0  0
 34 16  1  0  0  0  0
 34 19  1  0  0  0  0
 35 17  1  0  0  0  0
 35 22  1  0  0  0  0
 36 21  1  0  0  0  0
 36 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034463

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(=O)C23C(=C)C(C)(OC(=O)C12O)C(OC(C)=O)C1=C(C)C2(CCC31C)C=CC(=O)OC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3

> <INCHI_KEY>
DEMDOYQPCDXCEB-UHFFFAOYSA-N

> <FORMULA>
C27H32O9

> <MOLECULAR_WEIGHT>
500.5376

> <EXACT_MASS>
500.204632622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.47203522169178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetate

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.103229383666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.788452549377238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.640930854902394

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
124.90969999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034463
     RDKit          3D
Austin
 68 72  0  0  0  0  0  0  0  0999 V2000
    1.6463    0.3670   -2.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.1578   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.1965   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -2.1444   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -1.0350   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    0.1982   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    0.3727   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.3849    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6613    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.6194   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.4790    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.3745   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    2.4929   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.9286   -2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    1.2279   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.7941    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    0.5095    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    1.8562    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    1.2920    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.3239   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.9991   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.8257   -2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.0774   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.2869   -2.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.7230   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -0.1628    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    1.0642    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.0772    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -0.7304   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -2.1073   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.5059   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -1.6515   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -2.2294    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -3.5702    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -4.1840    2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -4.3497    0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -0.4711   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3610   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -1.7242   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -3.1128   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -2.2874   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    1.4283    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    2.2556   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    3.1650    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    3.4543    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    4.5493    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.1916    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -0.0246    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    1.4308    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    2.4903   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    2.5372    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    2.1617    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.8284    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.6857   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    1.3510   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    1.4116    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    1.8719    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.8036    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -0.5052    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.8303    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.5411    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.3322   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.2066   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.8606   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -2.4531   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.4507    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -4.8251    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -4.8661    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 15  2  1  0
 31 16  1  0
 32  3  1  0
 15  8  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  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       6.855   3.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.275   1.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.695  -2.908   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.556   6.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.926  -1.508   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.779  -2.204   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.768   0.282   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.786   3.735   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.351   2.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.832   1.880   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.229  -1.254   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.748  -1.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.313   1.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.600   0.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.708  -2.272   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.093   5.123   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.329   0.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.793   1.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.671   2.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.198  -2.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.083   0.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.268  -0.752   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.252  -0.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.076   2.223   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.290   0.438   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.631  -0.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.015  -0.759   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.590   4.789   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.848   1.193   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.696  -2.358   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.596   0.133   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.468  -1.176   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.052  -3.040   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.134   3.988   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.787  -0.500   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.489   1.908   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   22                                                            
CONECT    6   22                                                            
CONECT    7   23                                                            
CONECT    8   24                                                            
CONECT    9   10   17                                                       
CONECT   10    9   25                                                       
CONECT   11   12   23                                                       
CONECT   12   11   25                                                       
CONECT   13    1   18   25                                                  
CONECT   14    2   24   26                                                  
CONECT   15    3   27   33                                                  
CONECT   16    4   28   34                                                  
CONECT   17    9   29   35                                                  
CONECT   18   13   19   23                                                  
CONECT   19   18   24   34                                                  
CONECT   20   26   30   33                                                  
CONECT   21   27   31   36                                                  
CONECT   22    5    6   25   35                                             
CONECT   23    7   11   18   26                                             
CONECT   24    8   14   19   36                                             
CONECT   25   10   12   13   22                                             
CONECT   26   14   20   23   27                                             
CONECT   27   15   21   26   32                                             
CONECT   28   16                                                            
CONECT   29   17                                                            
CONECT   30   20                                                            
CONECT   31   21                                                            
CONECT   32   27                                                            
CONECT   33   15   20                                                       
CONECT   34   16   19                                                       
CONECT   35   17   22                                                       
CONECT   36   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0034463
HETATM    1  C1  UNL     1       1.646   0.367  -2.861  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.724   0.158  -1.559  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.015  -1.196  -1.040  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.340  -2.144  -2.153  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.136  -1.035  -0.157  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.753   0.198  -0.092  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.003   0.373  -0.206  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.885   1.385   0.125  1.00  0.00           C  
HETATM    9  O3  UNL     1       2.932   1.661   1.457  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.532   2.619  -0.543  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.266   3.479   0.461  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.429   3.375  -0.989  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.348   2.493  -1.245  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.467   2.929  -2.012  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.541   1.228  -0.512  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.434   0.794   0.375  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.843   0.509   1.820  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.616   1.856   0.537  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.942   1.292   0.979  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.473   0.324  -0.068  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.674   0.999  -1.353  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.732   0.826  -2.117  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.805  -0.077  -1.723  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.832  -0.287  -2.398  1.00  0.00           O  
HETATM   25  O7  UNL     1      -4.631  -0.723  -0.517  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.796  -0.163   0.456  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.555   1.064   0.972  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.624  -1.077   1.655  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.464  -0.730  -0.256  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.919  -2.107  -0.699  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.181  -0.506  -0.055  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.790  -1.652  -0.245  1.00  0.00           C  
HETATM   33  O8  UNL     1       1.189  -2.229   0.972  1.00  0.00           O  
HETATM   34  C26 UNL     1       1.099  -3.570   1.247  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.515  -4.184   2.543  1.00  0.00           C  
HETATM   36  O9  UNL     1       0.647  -4.350   0.380  1.00  0.00           O  
HETATM   37  H1  UNL     1       1.799  -0.471  -3.539  1.00  0.00           H  
HETATM   38  H2  UNL     1       1.442   1.361  -3.218  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.146  -1.724  -2.760  1.00  0.00           H  
HETATM   40  H4  UNL     1       2.737  -3.113  -1.761  1.00  0.00           H  
HETATM   41  H5  UNL     1       1.448  -2.287  -2.779  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.803   1.428   1.813  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.176   2.256  -1.343  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.299   3.165   0.635  1.00  0.00           H  
HETATM   45  H9  UNL     1       3.649   3.454   1.400  1.00  0.00           H  
HETATM   46  H10 UNL     1       4.231   4.549   0.135  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.650  -0.192   1.946  1.00  0.00           H  
HETATM   48  H12 UNL     1      -0.064  -0.025   2.250  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.863   1.431   2.437  1.00  0.00           H  
HETATM   50  H14 UNL     1      -0.827   2.490  -0.303  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.281   2.537   1.380  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.630   2.162   0.992  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.952   0.828   1.956  1.00  0.00           H  
HETATM   54  H18 UNL     1      -1.936   1.686  -1.739  1.00  0.00           H  
HETATM   55  H19 UNL     1      -3.846   1.351  -3.074  1.00  0.00           H  
HETATM   56  H20 UNL     1      -4.214   1.412   1.944  1.00  0.00           H  
HETATM   57  H21 UNL     1      -4.457   1.872   0.222  1.00  0.00           H  
HETATM   58  H22 UNL     1      -5.644   0.804   0.963  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.716  -0.505   2.602  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.436  -1.830   1.666  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.612  -1.541   1.687  1.00  0.00           H  
HETATM   62  H26 UNL     1      -1.475  -2.332  -1.706  1.00  0.00           H  
HETATM   63  H27 UNL     1      -3.006  -2.207  -0.694  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.538  -2.861  -0.003  1.00  0.00           H  
HETATM   65  H29 UNL     1       0.347  -2.453  -0.861  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.661  -3.451   3.335  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.414  -4.825   2.370  1.00  0.00           H  
HETATM   68  H32 UNL     1       0.680  -4.866   2.871  1.00  0.00           H  
CONECT    1    2    2   37   38
CONECT    2    3   15
CONECT    3    4    5   32
CONECT    4   39   40   41
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   15
CONECT    9   42
CONECT   10   11   12   43
CONECT   11   44   45   46
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   18   31
CONECT   17   47   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   26   29
CONECT   21   22   22   54
CONECT   22   23   55
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   28
CONECT   27   56   57   58
CONECT   28   59   60   61
CONECT   29   30   31   31
CONECT   30   62   63   64
CONECT   31   32
CONECT   32   33   65
CONECT   33   34
CONECT   34   35   36   36
CONECT   35   66   67   68
END

HMDB0034463
     RDKit          3D
Austin
 68 72  0  0  0  0  0  0  0  0999 V2000
    1.6463    0.3670   -2.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    0.1578   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -1.1965   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -2.1444   -2.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -1.0350   -0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    0.1982   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0033    0.3727   -0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854    1.3849    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6613    1.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    2.6194   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2661    3.4790    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.3745   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    2.4929   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.9286   -2.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    1.2279   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    0.7941    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    0.5095    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    1.8562    0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    1.2920    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.3239   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.9991   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.8257   -2.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.0774   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -0.2869   -2.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6310   -0.7230   -0.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7965   -0.1628    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5553    1.0642    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244   -1.0772    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -0.7304   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -2.1073   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.5059   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7901   -1.6515   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -2.2294    0.9724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -3.5702    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -4.1840    2.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -4.3497    0.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -0.4711   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.3610   -3.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -1.7242   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368   -3.1128   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481   -2.2874   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    1.4283    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    2.2556   -1.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    3.1650    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    3.4543    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    4.5493    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.1916    1.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641   -0.0246    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    1.4308    2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    2.4903   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2813    2.5372    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    2.1617    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    0.8284    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355    1.6857   -1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8460    1.3510   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    1.4116    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    1.8719    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.8036    0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164   -0.5052    2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -1.8303    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -1.5411    1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -2.3322   -1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -2.2066   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -2.8606   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -2.4531   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -3.4507    3.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -4.8251    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -4.8661    2.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  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
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 15  2  1  0
 31 16  1  0
 32  3  1  0
 15  8  1  0
 26 20  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  9 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 35 66  1  0
 35 67  1  0
 35 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
12'-Hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetic acid	HMDB
Austin	MeSH

Chemical Formula

C₂₇H₃₂O₉

Average Molecular Weight

500.5376

Monoisotopic Molecular Weight

500.204632622

IUPAC Name

12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetate

Traditional Name

12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-8'-yl acetate

CAS Registry Number

61103-89-7

SMILES

CC1OC(=O)C23C(=C)C(C)(OC(=O)C12O)C(OC(C)=O)C1=C(C)C2(CCC31C)C=CC(=O)OC2(C)C

InChI Identifier

InChI=1S/C27H32O9/c1-13-18-19(34-16(4)28)24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3

InChI Key

DEMDOYQPCDXCEB-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
Furopyran
Delta valerolactone
Dihydropyranone
Delta_valerolactone
Gamma butyrolactone
Oxane
Pyran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Tetrahydrofuran
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
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

Source

Endogenous

Endogenous (HMDB: HMDB0034463)

Exogenous

Food

Food (HMDB: HMDB0034463)

Exogenous (HMDB: HMDB0034463)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0034463)

Role

Biological role

Energy source (HMDB: HMDB0034463)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034463)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	298 - 300 °C	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	0.022 g/L	ALOGPS
logP	2.75	ALOGPS
logP	2.1	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.79	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	124.91 m³·mol⁻¹	ChemAxon
Polarizability	49.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	216.172	31661259
DarkChem	[M-H]-	204.851	31661259
DeepCCS	[M-2H]-	239.601	30932474
DeepCCS	[M+Na]+	215.024	30932474
AllCCS	[M+H]+	211.7	32859911
AllCCS	[M+H-H2O]+	209.9	32859911
AllCCS	[M+NH4]+	213.4	32859911
AllCCS	[M+Na]+	213.9	32859911
AllCCS	[M-H]-	221.2	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	224.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Austin	CC1OC(=O)C23C(=C)C(C)(OC(=O)C12O)C(OC(C)=O)C1=C(C)C2(CCC31C)C=CC(=O)OC2(C)C	4264.4	Standard polar	33892256
Austin	CC1OC(=O)C23C(=C)C(C)(OC(=O)C12O)C(OC(C)=O)C1=C(C)C2(CCC31C)C=CC(=O)OC2(C)C	2838.5	Standard non polar	33892256
Austin	CC1OC(=O)C23C(=C)C(C)(OC(=O)C12O)C(OC(C)=O)C1=C(C)C2(CCC31C)C=CC(=O)OC2(C)C	3630.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Austin,1TMS,isomer #1	C=C1C2(C)OC(=O)C3(O[Si](C)(C)C)C(C)OC(=O)C13C1(C)CCC3(C=CC(=O)OC3(C)C)C(C)=C1C2OC(C)=O	3434.4	Semi standard non polar	33892256
Austin,1TBDMS,isomer #1	C=C1C2(C)OC(=O)C3(O[Si](C)(C)C(C)(C)C)C(C)OC(=O)C13C1(C)CCC3(C=CC(=O)OC3(C)C)C(C)=C1C2OC(C)=O	3665.2	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 - Austin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0673-2092700000-6baa8e5f3ca3acac27cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Austin GC-MS (1 TMS) - 70eV, Positive	splash10-05du-4060290000-8a6be42948caecebf201	2017-10-06	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 - Austin 10V, Positive-QTOF	splash10-0zfu-0001920000-89f8aea48c17d798ee27	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 20V, Positive-QTOF	splash10-054x-0004900000-314a8f350d4e20951320	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 40V, Positive-QTOF	splash10-002g-7209400000-cb03b167e6aba8d65589	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 10V, Negative-QTOF	splash10-0a4j-1000900000-ed9e8c1c51591467d000	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 20V, Negative-QTOF	splash10-0a4i-2000900000-1115678b470b35578832	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 40V, Negative-QTOF	splash10-0bt9-8001900000-241fc1259c3ad9435395	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 10V, Positive-QTOF	splash10-0udi-0000690000-173f17c6a52e45df0e07	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 20V, Positive-QTOF	splash10-0pb9-0002910000-b4162ee2b29e421b35fd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 40V, Positive-QTOF	splash10-0udv-5905300000-e74b33d57cc7462db9eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 10V, Negative-QTOF	splash10-000b-1000900000-7f5f3c2fdac9468bd33f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 20V, Negative-QTOF	splash10-0a4i-9000000000-1fba8bc1e1f4f04c2af9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Austin 40V, Negative-QTOF	splash10-052f-9000000000-b1729fe95ee43ef528e7	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

FDB012872

KNApSAcK ID

Not Available

Chemspider ID

380841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Austin, Texas

METLIN ID

Not Available

PubChem Compound

430632

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 Austin (HMDB0034463)

MOL for HMDB0034463 (Austin)

3D MOL for HMDB0034463 (Austin)

3D SDF for HMDB0034463 (Austin)

3D-SDF for HMDB0034463 (Austin)

PDB for HMDB0034463 (Austin)

3D PDB for HMDB0034463 (Austin)

SMILES for HMDB0034463 (Austin)

INCHI for HMDB0034463 (Austin)

Structure for HMDB0034463 (Austin)

3D Structure for HMDB0034463 (Austin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra