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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:12:25 UTC

Update Date

2021-09-23 21:12:26 UTC

HMDB ID

HMDB0302857

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Campest-4-en-3,6-dione

Description

Campest-4-en-3,6-dione belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Campest-4-en-3,6-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Campest-4-en-3,6-dione can be found in date, which makes campest-4-en-3,6-dione a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241212362D          

 30 33  0  0  0  0            999 V2000
   -4.6664   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -1.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2375   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3796    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.6698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3348    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7638    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -3.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 29  1  1  0  0  0
  8 30  2  0  0  0  0
M  END

HMDB0302857
     RDKit          3D
Campest-4-en-3,6-dione
 74 77  0  0  0  0  0  0  0  0999 V2000
   -5.5627   -1.7104    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.8693    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.6731    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002   -0.4627    0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8769    0.3147    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.5450   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.6359   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    1.5011   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5233    1.1548   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    0.9428   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.6779   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -0.0831    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4835   -1.7026    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126   -1.9640    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -2.4565    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -2.0458    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -0.5080    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1163   -0.0607    2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.1077    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    1.0065    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    0.9683    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.2773   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3037    2.7349   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8006    2.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.2990   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.2711   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.5234   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    1.6725   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.1239   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.6506   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1768   -2.3631   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
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  7  8  1  0
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 18 19  2  0
 19 20  1  0
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 23 24  1  0
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 29 10  1  0
 29 13  1  0
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 24 18  1  0
  1 31  1  0
  1 32  1  0
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 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END


  Mrv0541 02241212362D          

 30 33  0  0  0  0            999 V2000
   -4.6664   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -1.8052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2375   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -3.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -1.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -0.5677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8086   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3797   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0954   -3.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3796    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.6698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3348    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7638   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375   -3.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 28  1  6  0  0  0
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 25 27  1  0  0  0  0
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  8 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302857

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,27-,28-/m1/s1

> <INCHI_KEY>
HYALICAWDSDCPS-WKZHPTBASA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.22911760112282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
7.299870713666667

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.65496623723882

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6101311085305365

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
124.80689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302857
     RDKit          3D
Campest-4-en-3,6-dione
 74 77  0  0  0  0  0  0  0  0999 V2000
   -5.5627   -1.7104    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.8693    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.6731    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002   -0.4627    0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8769    0.3147    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.5450   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.6359   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    1.5011   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7167    2.1069    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    0.7259   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.4903   -2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    0.6781   -2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    0.3868   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    0.2171   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    1.1548   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    0.9428   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.6779   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -0.0831    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -0.6685    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835   -1.7026    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126   -1.9640    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -2.4565    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -2.0458    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -0.5080    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1163   -0.0607    2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.1077    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    1.0065    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    0.9683    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.2773   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3037    2.7349   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -2.5746    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -0.8113    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -1.5593    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -2.3391    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -3.3443    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.0484    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -3.3658    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.0843    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    1.1393   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666    0.7772    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3201    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.3815   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -1.0091   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.2939   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.2695   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.3517   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.6509    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    3.1897    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.2990   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.2711   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.5234   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    1.6725   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.1239   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.6506   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.7979   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    2.2115   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    0.8908   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -0.3098   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -2.3404    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218   -3.5531    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -2.3631   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.4472    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    1.0503    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.5045    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.3122    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -0.9968    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.0090    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.9030    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    1.7299    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.0591    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    3.1709   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    3.1320   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    3.2238    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  1
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.711  -2.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.044  -3.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.044  -4.910   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.711  -5.680   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.377  -4.910   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.377  -3.370   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.043  -2.600   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.043  -5.680   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.710  -4.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.710  -3.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.710  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.043  -1.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.042  -0.290   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.376  -1.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.376  -2.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.709  -2.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.709  -1.060   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -11.378  -5.680   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.377  -1.830   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.376   0.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.709   2.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.042   1.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.625   1.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.959   2.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.292   1.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.626   2.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.292  -0.290   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.376   2.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.959   3.560   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.043  -7.220   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29   24                                                            
CONECT   30    8                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0302857
HETATM    1  C1  UNL     1      -5.563  -1.710   2.220  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.997  -1.869   0.824  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.719  -2.673   0.961  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.600  -0.463   0.309  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.877   0.315   0.326  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.899  -0.545  -0.983  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.405   0.636  -1.673  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.345   1.501  -1.004  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.717   2.107   0.279  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.089   0.726  -1.059  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.819   0.490  -2.559  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.692   0.678  -2.737  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.110   0.387  -1.327  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.508   0.217  -1.022  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.523   1.155  -1.569  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.863   0.943  -0.906  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.810   1.678  -1.235  1.00  0.00           O  
HETATM   18  C17 UNL     1       5.071  -0.083   0.092  1.00  0.00           C  
HETATM   19  C18 UNL     1       6.245  -0.669   0.288  1.00  0.00           C  
HETATM   20  C19 UNL     1       6.484  -1.703   1.283  1.00  0.00           C  
HETATM   21  O2  UNL     1       7.613  -1.964   1.727  1.00  0.00           O  
HETATM   22  C20 UNL     1       5.306  -2.457   1.765  1.00  0.00           C  
HETATM   23  C21 UNL     1       4.047  -2.046   1.003  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.950  -0.508   0.944  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.116  -0.061   2.380  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.634  -0.108   0.446  1.00  0.00           C  
HETATM   27  C25 UNL     1       1.972   1.007   1.202  1.00  0.00           C  
HETATM   28  C26 UNL     1       0.457   0.968   0.914  1.00  0.00           C  
HETATM   29  C27 UNL     1       0.199   1.277  -0.547  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.304   2.735  -0.757  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.380  -2.575   2.859  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.171  -0.811   2.733  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.670  -1.559   2.152  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.712  -2.339   0.127  1.00  0.00           H  
HETATM   35  H5  UNL     1      -3.756  -3.344   1.867  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.826  -2.048   1.067  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.632  -3.366   0.087  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.934  -0.084   1.097  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.921   1.139  -0.400  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.067   0.777   1.328  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.773  -0.320   0.127  1.00  0.00           H  
HETATM   42  H12 UNL     1      -3.125  -1.382  -1.003  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.671  -1.009  -1.689  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.994   0.294  -2.666  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.289   1.270  -1.986  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.209   2.352  -1.745  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.299   1.651   1.190  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.364   3.190   0.337  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.801   2.220   0.481  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.222  -0.299  -0.616  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.278   1.271  -3.178  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.116  -0.523  -2.863  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.949   1.673  -3.100  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.094  -0.124  -3.393  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.643  -0.651  -1.151  1.00  0.00           H  
HETATM   56  H26 UNL     1       2.791  -0.798  -1.498  1.00  0.00           H  
HETATM   57  H27 UNL     1       3.304   2.211  -1.580  1.00  0.00           H  
HETATM   58  H28 UNL     1       3.739   0.891  -2.652  1.00  0.00           H  
HETATM   59  H29 UNL     1       7.050  -0.310  -0.368  1.00  0.00           H  
HETATM   60  H30 UNL     1       5.103  -2.340   2.836  1.00  0.00           H  
HETATM   61  H31 UNL     1       5.422  -3.553   1.542  1.00  0.00           H  
HETATM   62  H32 UNL     1       4.177  -2.363  -0.053  1.00  0.00           H  
HETATM   63  H33 UNL     1       3.159  -2.447   1.492  1.00  0.00           H  
HETATM   64  H34 UNL     1       4.043   1.050   2.492  1.00  0.00           H  
HETATM   65  H35 UNL     1       3.384  -0.504   3.056  1.00  0.00           H  
HETATM   66  H36 UNL     1       5.125  -0.312   2.760  1.00  0.00           H  
HETATM   67  H37 UNL     1       1.924  -0.997   0.593  1.00  0.00           H  
HETATM   68  H38 UNL     1       2.328   2.009   0.953  1.00  0.00           H  
HETATM   69  H39 UNL     1       2.031   0.903   2.306  1.00  0.00           H  
HETATM   70  H40 UNL     1       0.058   1.730   1.598  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.087  -0.059   1.105  1.00  0.00           H  
HETATM   72  H42 UNL     1      -0.388   3.171  -1.510  1.00  0.00           H  
HETATM   73  H43 UNL     1       1.333   3.132  -0.863  1.00  0.00           H  
HETATM   74  H44 UNL     1      -0.019   3.224   0.218  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4   34
CONECT    3   35   36   37
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6    7   42   43
CONECT    7    8   44   45
CONECT    8    9   10   46
CONECT    9   47   48   49
CONECT   10   11   29   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   29   55
CONECT   14   15   26   56
CONECT   15   16   57   58
CONECT   16   17   17   18
CONECT   18   19   19   24
CONECT   19   20   59
CONECT   20   21   21   22
CONECT   22   23   60   61
CONECT   23   24   62   63
CONECT   24   25   26
CONECT   25   64   65   66
CONECT   26   27   67
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30
CONECT   30   72   73   74
END

HMDB0302857
     RDKit          3D
Campest-4-en-3,6-dione
 74 77  0  0  0  0  0  0  0  0999 V2000
   -5.5627   -1.7104    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -1.8693    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.6731    0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002   -0.4627    0.3088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8769    0.3147    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -0.5450   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.6359   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450    1.5011   -1.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7167    2.1069    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894    0.7259   -1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.4903   -2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916    0.6781   -2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    0.3868   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082    0.2171   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5233    1.1548   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631    0.9428   -0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    1.6779   -1.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -0.0831    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -0.6685    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835   -1.7026    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126   -1.9640    1.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -2.4565    1.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467   -2.0458    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495   -0.5080    0.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1163   -0.0607    2.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -0.1077    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    1.0065    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4570    0.9683    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1986    1.2773   -0.5473 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3037    2.7349   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3804   -2.5746    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707   -0.8113    2.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6703   -1.5593    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7118   -2.3391    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -3.3443    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.0484    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -3.3658    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341   -0.0843    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214    1.1393   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0666    0.7772    1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7733   -0.3201    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.3815   -1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -1.0091   -1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942    0.2939   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889    1.2695   -1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    2.3517   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990    1.6509    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    3.1897    0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.2200    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -0.2990   -0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782    1.2711   -3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156   -0.5234   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    1.6725   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.1239   -3.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.6506   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908   -0.7979   -1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    2.2115   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    0.8908   -2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -0.3098   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   -2.3404    2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218   -3.5531    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768   -2.3631   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.4472    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    1.0503    2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -0.5045    3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.3122    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -0.9968    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.0090    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    0.9030    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    1.7299    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.0591    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879    3.1709   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    3.1320   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    3.2238    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 10  1  0
 29 13  1  0
 26 14  1  0
 24 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  1
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 19 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₂

Average Molecular Weight

412.6478

Monoisotopic Molecular Weight

412.334130652

IUPAC Name

(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

Traditional Name

(2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,27-,28-/m1/s1

InChI Key

HYALICAWDSDCPS-WKZHPTBASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
6-oxosteroid
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Date (FooDB: FOOD00135)

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	5.66	ALOGPS
logP	7.3	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	19.65	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.81 m³·mol⁻¹	ChemAxon
Polarizability	51.23 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	206.202	32859911
AllCCS	[M+H-H2O]+	204.12	32859911
AllCCS	[M+Na]+	208.663	32859911
AllCCS	[M+NH4]+	208.116	32859911
AllCCS	[M-H]-	207.88	32859911
AllCCS	[M+Na-2H]-	209.733	32859911
AllCCS	[M+HCOO]-	211.928	32859911
DeepCCS	[M-2H]-	235.116	30932474
DeepCCS	[M+Na]+	210.414	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Campest-4-en-3,6-dione,1TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3479.4	Semi standard non polar	33892256
Campest-4-en-3,6-dione,1TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3289.8	Standard non polar	33892256
Campest-4-en-3,6-dione,1TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3717.8	Standard polar	33892256
Campest-4-en-3,6-dione,1TMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3465.8	Semi standard non polar	33892256
Campest-4-en-3,6-dione,1TMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3348.0	Standard non polar	33892256
Campest-4-en-3,6-dione,1TMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3647.5	Standard polar	33892256
Campest-4-en-3,6-dione,2TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3371.1	Semi standard non polar	33892256
Campest-4-en-3,6-dione,2TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3355.0	Standard non polar	33892256
Campest-4-en-3,6-dione,2TMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C)C4=CC(O[Si](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3706.8	Standard polar	33892256
Campest-4-en-3,6-dione,1TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3719.6	Semi standard non polar	33892256
Campest-4-en-3,6-dione,1TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3487.8	Standard non polar	33892256
Campest-4-en-3,6-dione,1TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(=O)CC[C@]4(C)C3CC[C@@]21C	3847.2	Standard polar	33892256
Campest-4-en-3,6-dione,1TBDMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3712.9	Semi standard non polar	33892256
Campest-4-en-3,6-dione,1TBDMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3570.3	Standard non polar	33892256
Campest-4-en-3,6-dione,1TBDMS,isomer #2	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3771.0	Standard polar	33892256
Campest-4-en-3,6-dione,2TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3828.8	Semi standard non polar	33892256
Campest-4-en-3,6-dione,2TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3731.2	Standard non polar	33892256
Campest-4-en-3,6-dione,2TBDMS,isomer #1	CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)C3CC[C@@]21C	3911.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 10V, Positive-QTOF	splash10-03di-1118900000-3293728da32617b4b81c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 20V, Positive-QTOF	splash10-002s-5119100000-eec31b3927496e6d2dd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 40V, Positive-QTOF	splash10-00kr-9235000000-b574b5f094d2e805fdda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 10V, Negative-QTOF	splash10-03di-0000900000-46a8a5e02a6eb74ca2bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 20V, Negative-QTOF	splash10-03di-0001900000-3cb1ff0942a017e2bb4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 40V, Negative-QTOF	splash10-000t-2009000000-dca8ef5386bf4b1d4fdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 10V, Positive-QTOF	splash10-03di-0023900000-73f05911259019f1e67a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 20V, Positive-QTOF	splash10-08g0-9357400000-a07f72144068dfcfa900	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 40V, Positive-QTOF	splash10-0a4l-9531000000-c1db8f4b9fc2353e8f29	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 10V, Negative-QTOF	splash10-03di-0000900000-8da6a37c1c523d28a4f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 20V, Negative-QTOF	splash10-03di-0000900000-8da6a37c1c523d28a4f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campest-4-en-3,6-dione 40V, Negative-QTOF	splash10-0bt9-1019800000-f085af2b2c3d416a3d73	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006554

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

Not Available

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

Not Available

Showing metabocard for Campest-4-en-3,6-dione (HMDB0302857)

MOL for HMDB0302857 (Campest-4-en-3,6-dione)

3D MOL for HMDB0302857 (Campest-4-en-3,6-dione)

3D SDF for HMDB0302857 (Campest-4-en-3,6-dione)

3D-SDF for HMDB0302857 (Campest-4-en-3,6-dione)

PDB for HMDB0302857 (Campest-4-en-3,6-dione)

3D PDB for HMDB0302857 (Campest-4-en-3,6-dione)

SMILES for HMDB0302857 (Campest-4-en-3,6-dione)

INCHI for HMDB0302857 (Campest-4-en-3,6-dione)

Structure for HMDB0302857 (Campest-4-en-3,6-dione)

3D Structure for HMDB0302857 (Campest-4-en-3,6-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra