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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:31 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030065

Secondary Accession Numbers

HMDB30065

Metabolite Identification

Common Name

Colupulone

Description

Colupulone belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively. Based on a literature review a significant number of articles have been published on Colupulone.

Structure

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


  Mrv0541 05061304592D          

 29 29  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
M  END

HMDB0030065
     RDKit          3D
Colupulone
 65 65  0  0  0  0  0  0  0  0999 V2000
    4.9692    0.4607   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.4628   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -0.5418   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.2023   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -1.1096   -1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.7181   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5232   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.7421   -1.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.1945   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.2271    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -2.2001    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -1.9636    2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -1.9202    3.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -1.7363    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.3910   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.1317   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.1087   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.7257   -3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.1635   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    0.1833   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    0.5495    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    1.1967   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    1.9795    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    1.6967    2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    3.0736    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.1202    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    3.7310    2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.5538   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.1300    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    1.0136   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.1743   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.1732   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -1.5078   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    0.3203   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.5231    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.8935    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.1107   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.4056   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -2.7453   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -3.2727    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.2421    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -2.3691    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -1.6995    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.1208    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -2.8839    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -1.3778    4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.9042    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -2.6785    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7168   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.4186   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.7309   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.0662   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    1.1872   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.4866   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    0.7375   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.7900   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    0.7600   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    1.9332   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.7705    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    5.0353    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    4.3411    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    3.6683   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    4.8216    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    3.3177    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    3.5415    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END


  Mrv0541 05061304592D          

 29 29  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030065

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C1C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,20,28H,10,13-14H2,1-8H3

> <INCHI_KEY>
FJDKDBGVEXNOEZ-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.5509

> <EXACT_MASS>
400.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.646859698598384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
6.595701919

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.643999137987686

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.521957098633703

> <JCHEM_PKA_STRONGEST_BASIC>
-6.206170270633192

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
122.00779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030065
     RDKit          3D
Colupulone
 65 65  0  0  0  0  0  0  0  0999 V2000
    4.9692    0.4607   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.4628   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -0.5418   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.2023   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -1.1096   -1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.7181   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5232   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.7421   -1.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.1945   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.2271    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -2.2001    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -1.9636    2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -1.9202    3.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -1.7363    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.3910   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.1317   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.1087   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.7257   -3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.1635   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    0.1833   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    0.5495    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    1.1967   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    1.9795    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    1.6967    2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    3.0736    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.1202    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    3.7310    2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.5538   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.1300    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    1.0136   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.1743   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.1732   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -1.5078   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    0.3203   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.5231    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.8935    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.1107   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.4056   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -2.7453   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -3.2727    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.2421    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -2.3691    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -1.6995    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.1208    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -2.8839    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -1.3778    4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.9042    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -2.6785    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7168   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.4186   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.7309   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.0662   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    1.1872   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.4866   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    0.7375   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.7900   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    0.7600   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    1.9332   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.7705    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    5.0353    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    4.3411    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    3.6683   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    4.8216    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    3.3177    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    3.5415    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.679   4.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.347   4.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.303   5.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.840   3.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.163   4.402   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.830   4.402   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   17                                                            
CONECT    7   18                                                            
CONECT    8   18                                                            
CONECT    9   10   15                                                       
CONECT   10    9   19                                                       
CONECT   11   13   16                                                       
CONECT   12   14   17                                                       
CONECT   13   11   25                                                       
CONECT   14   12   25                                                       
CONECT   15    1    2    9                                                  
CONECT   16    3    4   11                                                  
CONECT   17    5    6   12                                                  
CONECT   18    7    8   21                                                  
CONECT   19   10   22   23                                                  
CONECT   20   21   22   24                                                  
CONECT   21   18   20   26                                                  
CONECT   22   19   20   27                                                  
CONECT   23   19   25   28                                                  
CONECT   24   20   25   29                                                  
CONECT   25   13   14   23   24                                             
CONECT   26   21                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0030065
HETATM    1  C1  UNL     1       4.969   0.461  -2.104  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.890  -0.463  -0.963  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.032  -0.542  -0.025  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.839  -1.202  -0.771  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.704  -1.110  -1.719  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.446  -0.718  -1.072  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.413  -1.523  -1.150  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.434  -2.742  -1.815  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.932  -1.194  -0.506  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.062  -2.227   0.562  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.223  -2.200   1.439  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.039  -1.964   2.757  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.176  -1.920   3.720  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.673  -1.736   3.292  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.890  -1.391  -1.643  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.299  -1.132  -1.428  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.891  -0.109  -2.093  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.109   0.726  -3.021  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.338   0.164  -1.876  1.00  0.00           C  
HETATM   20  C19 UNL     1      -1.014   0.183  -0.035  1.00  0.00           C  
HETATM   21  O2  UNL     1      -2.081   0.549   0.428  1.00  0.00           O  
HETATM   22  C20 UNL     1       0.079   1.197  -0.061  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.078   1.979   1.205  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.768   1.697   2.062  1.00  0.00           O  
HETATM   25  C22 UNL     1       1.019   3.074   1.512  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.821   4.120   0.409  1.00  0.00           C  
HETATM   27  C24 UNL     1       0.571   3.731   2.814  1.00  0.00           C  
HETATM   28  C25 UNL     1       1.381   0.554  -0.358  1.00  0.00           C  
HETATM   29  O4  UNL     1       2.424   1.130   0.018  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.939   1.014  -2.143  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.870  -0.174  -3.035  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.110   1.173  -2.139  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.569  -1.508  -0.163  1.00  0.00           H  
HETATM   34  H5  UNL     1       6.726   0.320  -0.132  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.705  -0.523   1.045  1.00  0.00           H  
HETATM   36  H7  UNL     1       3.765  -1.894   0.072  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.581  -2.111  -2.224  1.00  0.00           H  
HETATM   38  H9  UNL     1       2.916  -0.406  -2.556  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.403  -2.745  -2.823  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.010  -3.273   0.106  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.127  -2.242   1.216  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.247  -2.369   1.174  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.129  -1.700   3.214  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.953  -1.121   4.469  1.00  0.00           H  
HETATM   45  H16 UNL     1      -3.197  -2.884   4.257  1.00  0.00           H  
HETATM   46  H17 UNL     1      -0.719  -1.378   4.342  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.194  -0.904   2.724  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.113  -2.679   3.193  1.00  0.00           H  
HETATM   49  H20 UNL     1      -1.497  -0.717  -2.477  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.741  -2.419  -2.112  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.906  -1.731  -0.782  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.761   0.066  -3.867  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.218   1.187  -2.515  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.760   1.487  -3.477  1.00  0.00           H  
HETATM   55  H26 UNL     1      -5.482   0.738  -0.923  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.901  -0.790  -1.852  1.00  0.00           H  
HETATM   57  H28 UNL     1      -5.738   0.760  -2.715  1.00  0.00           H  
HETATM   58  H29 UNL     1      -0.097   1.933  -0.892  1.00  0.00           H  
HETATM   59  H30 UNL     1       2.065   2.771   1.594  1.00  0.00           H  
HETATM   60  H31 UNL     1       1.390   5.035   0.596  1.00  0.00           H  
HETATM   61  H32 UNL     1      -0.264   4.341   0.387  1.00  0.00           H  
HETATM   62  H33 UNL     1       1.111   3.668  -0.552  1.00  0.00           H  
HETATM   63  H34 UNL     1       0.703   4.822   2.796  1.00  0.00           H  
HETATM   64  H35 UNL     1       1.113   3.318   3.675  1.00  0.00           H  
HETATM   65  H36 UNL     1      -0.519   3.541   2.940  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4    4
CONECT    3   33   34   35
CONECT    4    5   36
CONECT    5    6   37   38
CONECT    6    7    7   28
CONECT    7    8    9
CONECT    8   39
CONECT    9   10   15   20
CONECT   10   11   40   41
CONECT   11   12   12   42
CONECT   12   13   14
CONECT   13   43   44   45
CONECT   14   46   47   48
CONECT   15   16   49   50
CONECT   16   17   17   51
CONECT   17   18   19
CONECT   18   52   53   54
CONECT   19   55   56   57
CONECT   20   21   21   22
CONECT   22   23   28   58
CONECT   23   24   24   25
CONECT   25   26   27   59
CONECT   26   60   61   62
CONECT   27   63   64   65
CONECT   28   29   29
END

HMDB0030065
     RDKit          3D
Colupulone
 65 65  0  0  0  0  0  0  0  0999 V2000
    4.9692    0.4607   -2.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8904   -0.4628   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -0.5418   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387   -1.2023   -0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -1.1096   -1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -0.7181   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5232   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -2.7421   -1.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9319   -1.1945   -0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.2271    0.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228   -2.2001    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -1.9636    2.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -1.9202    3.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728   -1.7363    3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -1.3910   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991   -1.1317   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906   -0.1087   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1093    0.7257   -3.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    0.1635   -1.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    0.1833   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815    0.5495    0.4278 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    1.1967   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0782    1.9795    1.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679    1.6967    2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    3.0736    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.1202    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    3.7310    2.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    0.5538   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.1300    0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    1.0136   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8700   -0.1743   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099    1.1732   -2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -1.5078   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7264    0.3203   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052   -0.5231    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.8935    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.1107   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155   -0.4056   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -2.7453   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -3.2727    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.2421    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -2.3691    1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294   -1.6995    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.1208    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -2.8839    4.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195   -1.3778    4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -0.9042    2.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -2.6785    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.7168   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.4186   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9060   -1.7309   -0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.0662   -3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    1.1872   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    1.4866   -3.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    0.7375   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008   -0.7900   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377    0.7600   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    1.9332   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.7705    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    5.0353    0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    4.3411    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    3.6683   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030    4.8216    2.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    3.3177    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    3.5415    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  9 15  1  0
 15 16  1  0
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 17 18  1  0
 17 19  1  0
  9 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28  6  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  8 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
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 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
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 18 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
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 26 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CO-Lupulone	HMDB

Chemical Formula

C₂₅H₃₆O₄

Average Molecular Weight

400.5509

Monoisotopic Molecular Weight

400.26135964

IUPAC Name

5-hydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

Traditional Name

5-hydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

CAS Registry Number

468-27-9

SMILES

CC(C)C(=O)C1C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O

InChI Identifier

InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,20,28H,10,13-14H2,1-8H3

InChI Key

FJDKDBGVEXNOEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

M-benzoquinones

Alternative Parents

Substituents

M-benzoquinone
Cyclohexenone
1,3-diketone
1,3-dicarbonyl compound
Vinylogous acid
Enol
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

bitter

Disposition

Biological location

Cell membrane (HMDB: HMDB0030065)

Cellular substructure

Membrane (HMDB: HMDB0030065)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030065)

Source

Endogenous

Endogenous (HMDB: HMDB0030065)

Exogenous

Food

Food (HMDB: HMDB0030065)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 - 93 °C	Not Available
Boiling Point	573.00 to 574.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.0037 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.039 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	4.23	ALOGPS
logP	6.6	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.52	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	122.01 m³·mol⁻¹	ChemAxon
Polarizability	46.65 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	207.447	30932474
DeepCCS	[M-H]-	205.089	30932474
DeepCCS	[M-2H]-	238.922	30932474
DeepCCS	[M+Na]+	214.151	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	200.9	32859911
AllCCS	[M+Na]+	201.5	32859911
AllCCS	[M-H]-	210.3	32859911
AllCCS	[M+Na-2H]-	211.2	32859911
AllCCS	[M+HCOO]-	212.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Colupulone	CC(C)C(=O)C1C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O	3533.1	Standard polar	33892256
Colupulone	CC(C)C(=O)C1C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O	2521.4	Standard non polar	33892256
Colupulone	CC(C)C(=O)C1C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O	2418.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Colupulone,1TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)C1=O	2649.2	Semi standard non polar	33892256
Colupulone,1TMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C(O[Si](C)(C)C)C(C)C)C1=O	2646.6	Semi standard non polar	33892256
Colupulone,1TMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)C1=O	2719.3	Semi standard non polar	33892256
Colupulone,1TMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2636.7	Semi standard non polar	33892256
Colupulone,1TMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2591.3	Semi standard non polar	33892256
Colupulone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2652.2	Semi standard non polar	33892256
Colupulone,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(=O)C(C)C)C1=O	2613.9	Standard non polar	33892256
Colupulone,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)C1=O	2736.3	Semi standard non polar	33892256
Colupulone,2TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)C1=O	2698.2	Standard non polar	33892256
Colupulone,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C(O[Si](C)(C)C)C(C)C)C1=O	2671.4	Semi standard non polar	33892256
Colupulone,2TMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C(O[Si](C)(C)C)C(C)C)C1=O	2654.3	Standard non polar	33892256
Colupulone,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2636.6	Semi standard non polar	33892256
Colupulone,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C	2578.1	Standard non polar	33892256
Colupulone,2TMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2680.9	Semi standard non polar	33892256
Colupulone,2TMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2727.1	Standard non polar	33892256
Colupulone,2TMS,isomer #6	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2721.8	Semi standard non polar	33892256
Colupulone,2TMS,isomer #6	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2690.0	Standard non polar	33892256
Colupulone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2724.8	Semi standard non polar	33892256
Colupulone,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C)=C(C(O[Si](C)(C)C)=C(C)C)C1=O	2725.9	Standard non polar	33892256
Colupulone,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2716.8	Semi standard non polar	33892256
Colupulone,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C)=C(C)C)=C1O[Si](C)(C)C	2690.5	Standard non polar	33892256
Colupulone,1TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)C1=O	2882.4	Semi standard non polar	33892256
Colupulone,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C1=O	2884.7	Semi standard non polar	33892256
Colupulone,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	2955.6	Semi standard non polar	33892256
Colupulone,1TBDMS,isomer #4	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	2875.2	Semi standard non polar	33892256
Colupulone,1TBDMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	2830.7	Semi standard non polar	33892256
Colupulone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	3114.0	Semi standard non polar	33892256
Colupulone,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)C(C)C)C1=O	3003.1	Standard non polar	33892256
Colupulone,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3207.2	Semi standard non polar	33892256
Colupulone,2TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3100.1	Standard non polar	33892256
Colupulone,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C1=O	3156.8	Semi standard non polar	33892256
Colupulone,2TBDMS,isomer #3	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(=C(O[Si](C)(C)C(C)(C)C)C(C)C)C1=O	3046.3	Standard non polar	33892256
Colupulone,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	3113.3	Semi standard non polar	33892256
Colupulone,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C1O[Si](C)(C)C(C)(C)C	2960.0	Standard non polar	33892256
Colupulone,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3139.4	Semi standard non polar	33892256
Colupulone,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3112.0	Standard non polar	33892256
Colupulone,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3183.2	Semi standard non polar	33892256
Colupulone,2TBDMS,isomer #6	CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3071.0	Standard non polar	33892256
Colupulone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3359.7	Semi standard non polar	33892256
Colupulone,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C1=O	3245.1	Standard non polar	33892256
Colupulone,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3354.9	Semi standard non polar	33892256
Colupulone,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(O[Si](C)(C)C(C)(C)C)=C(C)C)=C1O[Si](C)(C)C(C)(C)C	3200.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Colupulone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abl-9327000000-a2b2418ee20b5fe6fddc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupulone GC-MS (1 TMS) - 70eV, Positive	splash10-0adi-9212800000-543d9bdab1ac539cb826	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupulone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Colupulone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 10V, Positive-QTOF	splash10-0zgi-1009500000-52b8e86c723279aa2423	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 20V, Positive-QTOF	splash10-060s-5129100000-c030fa83408e9c3b9860	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 40V, Positive-QTOF	splash10-01c1-9412000000-3b26c444dbf132783557	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 10V, Negative-QTOF	splash10-0002-0009000000-a04054665e36893c25e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 20V, Negative-QTOF	splash10-004i-2119000000-ad0459861643e13eb673	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 40V, Negative-QTOF	splash10-001l-9638000000-580f03c6adcc95590986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 10V, Positive-QTOF	splash10-0udi-0024900000-72d2446136763d553f0d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 20V, Positive-QTOF	splash10-005j-1197100000-116abc9137f624215094	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 40V, Positive-QTOF	splash10-00dl-5593000000-fbac3fb1d4cf793ef4c8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 10V, Negative-QTOF	splash10-0002-0009000000-d15b9ee8f8913bd78505	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 20V, Negative-QTOF	splash10-0002-1009000000-6301a67ca94231838829	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Colupulone 40V, Negative-QTOF	splash10-0bt9-1692000000-31c4be746e41df1ca9a9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB001374

KNApSAcK ID

C00053088

Chemspider ID

35013126

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57965774

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1038681

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Teotico DG, Bischof JJ, Peng L, Kliewer SA, Redinbo MR: Structural basis of human pregnane X receptor activation by the hops constituent colupulone. Mol Pharmacol. 2008 Dec;74(6):1512-20. doi: 10.1124/mol.108.050732. Epub 2008 Sep 2. [PubMed:18768384 ]
Shipp EB, Mehigh CS, Helferich WG: The effect of colupulone (a HOPS beta-acid) on hepatic cytochrome P-450 enzymatic activity in the rat. Food Chem Toxicol. 1994 Nov;32(11):1007-14. [PubMed:7959454 ]
Mannering GJ, Shoeman JA, Shoeman DW: Effects of colupulone, a component of hops and brewers yeast, and chromium on glucose tolerance and hepatic cytochrome P450 in nondiabetic and spontaneously diabetic mice. Biochem Biophys Res Commun. 1994 May 16;200(3):1455-62. [PubMed:8185600 ]
Haseleu G, Intelmann D, Hofmann T: Identification and RP-HPLC-ESI-MS/MS quantitation of bitter-tasting beta-acid transformation products in beer. J Agric Food Chem. 2009 Aug 26;57(16):7480-9. doi: 10.1021/jf901759y. [PubMed:19627140 ]
Patzak J, Nesvadba V, Krofta K, Henychova A, Marzoev AI, Richards K: Evaluation of genetic variability of wild hops (Humulus lupulus L.) in Canada and the Caucasus region by chemical and molecular methods. Genome. 2010 Jul;53(7):545-57. doi: 10.1139/g10-024. [PubMed:20616876 ]
Stephan TE, Ngo EO, Nutter LM: Hexahydrocolupulone and its antitumor cell proliferation activity in vitro. Biochem Pharmacol. 1998 Feb 15;55(4):505-14. [PubMed:9514086 ]
Simpson WJ: Application of in vivo bioluminescence to the study of ionophoretic action. J Biolumin Chemilumin. 1993 May-Jun;8(3):147-52. [PubMed:8493884 ]
Simpson WJ, Smith AR: Factors affecting antibacterial activity of hop compounds and their derivatives. J Appl Bacteriol. 1992 Apr;72(4):327-34. [PubMed:1517174 ]
Mannering GJ, Shoeman JA, Deloria LB: Identification of the antibiotic hops component, colupulone, as an inducer of hepatic cytochrome P-4503A in the mouse. Drug Metab Dispos. 1992 Mar-Apr;20(2):142-7. [PubMed:1352202 ]
Mannering GJ, Shoeman JA: Murine cytochrome P4503A is induced by 2-methyl-3-buten-2-ol, 3-methyl-1-pentyn-3-ol(meparfynol), and tert-amyl alcohol. Xenobiotica. 1996 May;26(5):487-93. [PubMed:8736060 ]
Cai X, Xia L, Sun Y, Li T, Xia M: [Analysis of six acidic components in hops extracts by high performance liquid chromatography]. Se Pu. 2011 Oct;29(10):983-7. [PubMed:22268354 ]
Kac J, Zakrajsek J, Mlinaric A, Kreft S, Filipic M: Determination of xanthohumol in hops (Humulus lupulus L.) by nonaqueous CE. Electrophoresis. 2007 Mar;28(6):965-9. [PubMed:17309054 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Colupulone (HMDB0030065)

MOL for HMDB0030065 (Colupulone)

3D MOL for HMDB0030065 (Colupulone)

3D SDF for HMDB0030065 (Colupulone)

3D-SDF for HMDB0030065 (Colupulone)

PDB for HMDB0030065 (Colupulone)

3D PDB for HMDB0030065 (Colupulone)

SMILES for HMDB0030065 (Colupulone)

INCHI for HMDB0030065 (Colupulone)

Structure for HMDB0030065 (Colupulone)

3D Structure for HMDB0030065 (Colupulone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra