Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:48:15 UTC

Update Date

2021-09-26 23:01:01 UTC

HMDB ID

HMDB0249891

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Antcin K

Description

Antcin K belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review a significant number of articles have been published on Antcin K. This compound has been identified in human blood as reported by (PMID: 31557052 ). Antcin k is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Antcin K is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171519392D          

 35 38  0  0  0  0            999 V2000
   -0.1256   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -5.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -4.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -5.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -6.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -7.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -5.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -6.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -6.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -4.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0249891
     RDKit          3D
Antcin K
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.3006   -1.8924   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.7839   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.5718    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.6140   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.0193    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.3329    2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.3228    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.0724    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.4465    2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -0.2661    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.4813    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.3750    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5366   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.5699   -0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.5698    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    0.2556    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.7499   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.0544   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.3301   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    1.0021   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044    1.9549   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    1.0814   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    1.9146   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -0.1267   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.1360    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863   -1.2580   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.1188    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.2742    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -1.5995    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.8465    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    0.2741   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.6939   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.1202   -2.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -0.8369   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    1.1784   -3.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -2.2379   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -2.6176   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.5264    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.4327    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.4900   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.6266   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    2.0944    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7536    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.3575    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.9863    3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    0.9185    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.1993    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.8492    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -2.3364    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.6689    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.5759    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.7712   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    2.3554    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.2220   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.5101   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.2028   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -2.0711   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -1.6903   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.2718   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    1.5036   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.3933   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    2.6286   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.4335   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    0.7956   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9691    1.7735   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.1706    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.5817    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0819   -1.1742    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817   -1.3999   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.8156    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.0383    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.1730    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -2.5567    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -2.7213    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    1.1894   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876   -0.0965    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941    1.5995    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3153    1.0041   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    2.0993   -2.7694 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 16  7  1  0
 27 18  1  0
 16 10  1  0
 29 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
M  END

  Mrv1533004171519392D          

 35 38  0  0  0  0            999 V2000
   -0.1256   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -5.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -4.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -5.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6556   -6.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -7.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5937   -5.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -5.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -6.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0765   -6.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6286   -6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3736   -5.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1906   -5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4024   -4.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5667   -5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -4.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249891

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(O)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)

> <INCHI_KEY>
RWTLLOHEXIZDCG-UHFFFAOYSA-N

> <FORMULA>
C29H44O6

> <MOLECULAR_WEIGHT>
488.665

> <EXACT_MASS>
488.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97841011341385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-methylidene-6-{5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.329862271333335

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.547323405574417

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.845053570859745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.003539144484571

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
134.4987

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-methylidene-6-{5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249891
     RDKit          3D
Antcin K
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.3006   -1.8924   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.7839   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.5718    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.6140   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.0193    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.3329    2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.3228    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.0724    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.4465    2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -0.2661    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.4813    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.3750    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5366   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.5699   -0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.5698    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    0.2556    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.7499   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.0544   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.3301   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    1.0021   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044    1.9549   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    1.0814   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    1.9146   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -0.1267   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.1360    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863   -1.2580   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.1188    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.2742    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -1.5995    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.8465    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    0.2741   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.6939   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.1202   -2.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -0.8369   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    1.1784   -3.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -2.2379   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -2.6176   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.5264    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.4327    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.4900   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.6266   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    2.0944    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7536    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.3575    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.9863    3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    0.9185    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.1993    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.8492    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -2.3364    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.6689    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.5759    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.7712   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    2.3554    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.2220   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.5101   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.2028   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -2.0711   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -1.6903   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.2718   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    1.5036   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.3933   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    2.6286   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.4335   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    0.7956   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9691    1.7735   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.1706    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.5817    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0819   -1.1742    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817   -1.3999   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.8156    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.0383    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.1730    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -2.5567    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -2.7213    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    1.1894   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876   -0.0965    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941    1.5995    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3153    1.0041   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    2.0993   -2.7694 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 16  7  1  0
 27 18  1  0
 16 10  1  0
 29 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.234 -11.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.234 -10.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.099  -9.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.433 -10.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.767  -9.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.767  -7.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.100 -10.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.100 -11.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.434  -9.505   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.768 -10.275   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.434  -7.965   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.568  -9.505   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.729  -7.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.235  -7.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.005  -8.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.512  -9.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.988 -10.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.957 -11.917   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.433 -13.381   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.451 -11.596   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.975 -10.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.830 -11.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.494 -11.092   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.464 -12.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.970 -12.557   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.476 -12.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.507 -11.733   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.013 -12.053   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.031 -10.268   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.556 -10.054   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.085  -8.729   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.524  -9.948   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.049  -8.483   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.542  -8.163   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.066  -6.698   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   12   15   22                                             
CONECT   22   21                                                            
CONECT   23   17   24   25   32                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   16   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0249891
HETATM    1  C1  UNL     1       5.301  -1.892  -1.842  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.471  -0.784  -1.169  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.681  -0.572   0.138  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.801   0.614  -0.003  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.957   1.019   1.118  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.831   1.333   2.351  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.777   0.323   1.558  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.781  -1.072   2.035  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.278  -1.447   2.136  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.430  -0.266   1.580  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.738  -0.481   0.977  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.108   0.375   0.020  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.263   1.537  -0.240  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.786   2.570  -0.734  1.00  0.00           O  
HETATM   15  C14 UNL     1       0.192   1.570   0.048  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.609   0.256   0.570  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.893  -0.750  -0.489  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.359   0.054  -0.675  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.197  -1.330  -1.301  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.834   1.002  -1.708  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.904   1.955  -1.178  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.128   1.081  -0.878  1.00  0.00           C  
HETATM   23  O2  UNL     1      -7.041   1.915  -0.235  1.00  0.00           O  
HETATM   24  C22 UNL     1      -5.776  -0.127  -0.044  1.00  0.00           C  
HETATM   25  C23 UNL     1      -6.698  -0.136   1.164  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.086  -1.258  -0.796  1.00  0.00           O  
HETATM   27  C24 UNL     1      -4.377  -0.119   0.455  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.067  -1.274   1.327  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.595  -1.599   1.432  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.332  -1.846   2.794  1.00  0.00           O  
HETATM   31  C27 UNL     1       6.384   0.274  -1.587  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.309   0.694  -0.436  1.00  0.00           C  
HETATM   33  C29 UNL     1       7.152   0.120  -2.806  1.00  0.00           C  
HETATM   34  O5  UNL     1       7.125  -0.837  -3.563  1.00  0.00           O  
HETATM   35  O6  UNL     1       8.015   1.178  -3.152  1.00  0.00           O  
HETATM   36  H1  UNL     1       5.733  -2.238  -2.747  1.00  0.00           H  
HETATM   37  H2  UNL     1       4.574  -2.618  -1.400  1.00  0.00           H  
HETATM   38  H3  UNL     1       4.174  -1.526   0.320  1.00  0.00           H  
HETATM   39  H4  UNL     1       5.469  -0.433   0.909  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.524   1.490  -0.174  1.00  0.00           H  
HETATM   41  H6  UNL     1       3.229   0.627  -0.964  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.608   2.094   0.847  1.00  0.00           H  
HETATM   43  H8  UNL     1       4.793   1.754   2.062  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.005   0.358   2.864  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.259   1.986   3.036  1.00  0.00           H  
HETATM   46  H11 UNL     1       1.300   0.919   2.429  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.187  -1.199   3.070  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.212  -1.849   1.428  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.035  -2.336   1.559  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.002  -1.669   3.194  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.530   0.576   2.311  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.778   1.771  -0.897  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.451   2.355   0.794  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.871  -1.222  -0.442  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.085  -1.510  -0.573  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.860  -0.203  -1.477  1.00  0.00           H  
HETATM   57  H22 UNL     1      -3.886  -2.071  -0.885  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.167  -1.690  -1.307  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.480  -1.272  -2.396  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.065   1.504  -2.316  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.407   0.393  -2.479  1.00  0.00           H  
HETATM   62  H27 UNL     1      -5.199   2.629  -1.989  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.625   2.433  -0.245  1.00  0.00           H  
HETATM   64  H29 UNL     1      -6.602   0.796  -1.847  1.00  0.00           H  
HETATM   65  H30 UNL     1      -7.969   1.773  -0.545  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.142   0.171   2.091  1.00  0.00           H  
HETATM   67  H32 UNL     1      -7.538   0.582   1.060  1.00  0.00           H  
HETATM   68  H33 UNL     1      -7.082  -1.174   1.376  1.00  0.00           H  
HETATM   69  H34 UNL     1      -7.082  -1.400  -0.700  1.00  0.00           H  
HETATM   70  H35 UNL     1      -4.261   0.816   1.079  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.502  -1.038   2.345  1.00  0.00           H  
HETATM   72  H37 UNL     1      -4.627  -2.173   0.999  1.00  0.00           H  
HETATM   73  H38 UNL     1      -2.379  -2.557   0.916  1.00  0.00           H  
HETATM   74  H39 UNL     1      -2.690  -2.721   3.084  1.00  0.00           H  
HETATM   75  H40 UNL     1       5.717   1.189  -1.769  1.00  0.00           H  
HETATM   76  H41 UNL     1       7.388  -0.096   0.310  1.00  0.00           H  
HETATM   77  H42 UNL     1       6.894   1.599   0.035  1.00  0.00           H  
HETATM   78  H43 UNL     1       8.315   1.004  -0.844  1.00  0.00           H  
HETATM   79  H44 UNL     1       7.931   2.099  -2.769  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3   31
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43   44   45
CONECT    7    8   16   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   16   51
CONECT   11   12   12   29
CONECT   12   13   18
CONECT   13   14   14   15
CONECT   15   16   52   53
CONECT   16   17
CONECT   17   54   55   56
CONECT   18   19   20   27
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   27
CONECT   25   66   67   68
CONECT   26   69
CONECT   27   28   70
CONECT   28   29   71   72
CONECT   29   30   73
CONECT   30   74
CONECT   31   32   33   75
CONECT   32   76   77   78
CONECT   33   34   34   35
CONECT   35   79
END

HMDB0249891
     RDKit          3D
Antcin K
 79 82  0  0  0  0  0  0  0  0999 V2000
    5.3006   -1.8924   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.7839   -1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.5718    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    0.6140   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    1.0193    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    1.3329    2.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.3228    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.0724    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780   -1.4465    2.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -0.2661    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.4813    0.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085    0.3750    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    1.5366   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.5699   -0.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    1.5698    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    0.2556    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -0.7499   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    0.0544   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1966   -1.3301   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    1.0021   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044    1.9549   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1282    1.0814   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    1.9146   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762   -0.1267   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6981   -0.1360    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0863   -1.2580   -0.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3766   -0.1188    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0671   -1.2742    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -1.5995    1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.8465    2.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3841    0.2741   -1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    0.6939   -0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    0.1202   -2.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -0.8369   -3.5626 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    1.1784   -3.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -2.2379   -2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5736   -2.6176   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744   -1.5264    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -0.4327    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.4900   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    0.6266   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    2.0944    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    1.7536    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.3575    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    1.9863    3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997    0.9185    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.1993    3.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.8492    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -2.3364    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.6689    3.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.5759    2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775    1.7712   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    2.3554    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.2220   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -1.5101   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -0.2028   -1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -2.0711   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669   -1.6903   -1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.2718   -2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0652    1.5036   -2.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    0.3933   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1987    2.6286   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249    2.4335   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6024    0.7956   -1.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9691    1.7735   -0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424    0.1706    2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5380    0.5817    1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0819   -1.1742    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0817   -1.3999   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606    0.8156    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021   -1.0383    2.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.1730    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787   -2.5567    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904   -2.7213    3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    1.1894   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3876   -0.0965    0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8941    1.5995    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3153    1.0041   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    2.0993   -2.7694 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 16  7  1  0
 27 18  1  0
 16 10  1  0
 29 11  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 15 52  1  0
 15 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-3-methylidene-6-{5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl}heptanoate	HMDB
2-Methyl-3-methylidene-6-{5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoate	HMDB

Chemical Formula

C₂₉H₄₄O₆

Average Molecular Weight

488.665

Monoisotopic Molecular Weight

488.313789137

IUPAC Name

2-methyl-3-methylidene-6-{5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

Traditional Name

2-methyl-3-methylidene-6-{5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(O)C1CC3O

InChI Identifier

InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)

InChI Key

RWTLLOHEXIZDCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
4-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
7-hydroxysteroid
Medium-chain fatty acid
Cyclohexenone
Hydroxy fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	3.2	ALOGPS
logP	3.33	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.5 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M-2H]-	245.37	30932474
DeepCCS	[M+Na]+	220.795	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antcin K	CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(O)C1CC3O	4226.0	Standard polar	33892256
Antcin K	CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(O)C1CC3O	3429.6	Standard non polar	33892256
Antcin K	CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(O)C1CC3O	3851.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antcin K,5TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CC3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3592.0	Semi standard non polar	33892256
Antcin K,5TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CC3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3804.9	Standard non polar	33892256
Antcin K,5TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)C(C)(O[Si](C)(C)C)C1CC3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3931.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-0101900000-626fee371d59704ac871	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin K GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	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 - Antcin K 10V, Positive-QTOF	splash10-029f-0009600000-e5fe469fe672f9c4426b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin K 20V, Positive-QTOF	splash10-017i-0109300000-630d65db72ffba6f2c4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin K 40V, Positive-QTOF	splash10-00aj-6729100000-a2423872fd8d1d1fb99b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin K 10V, Negative-QTOF	splash10-000i-0000900000-5fff4b17928b8bf6c02b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin K 20V, Negative-QTOF	splash10-000i-0000900000-a35e594ac3872d6af08d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin K 40V, Negative-QTOF	splash10-002r-2004900000-544f4e89ecca991936f7	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76008041

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Antcin K (HMDB0249891)

MOL for HMDB0249891 (Antcin K)

3D MOL for HMDB0249891 (Antcin K)

3D SDF for HMDB0249891 (Antcin K)

3D-SDF for HMDB0249891 (Antcin K)

PDB for HMDB0249891 (Antcin K)

3D PDB for HMDB0249891 (Antcin K)

SMILES for HMDB0249891 (Antcin K)

INCHI for HMDB0249891 (Antcin K)

Structure for HMDB0249891 (Antcin K)

3D Structure for HMDB0249891 (Antcin K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra