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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:42 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036833

Secondary Accession Numbers

HMDB36833

Metabolite Identification

Common Name

Heliocide H2

Description

Heliocide H2 belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Heliocide H2 has been detected, but not quantified in, fats and oils. This could make heliocide H2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heliocide H2.

Structure

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


  Mrv0541 05061309222D          

 30 32  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -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
   -0.7145   -0.4125    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.0000    0.0000    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
    1.4289    0.0000    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
    2.8579    0.0000    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
    2.8579    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  1  0  0  0  0
 25  5  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
M  END

HMDB0036833
     RDKit          3D
Heliocide H2
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.7866    0.7737   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.7070    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    1.1310    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    0.2793    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.1555    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.6996    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.2680   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.1574   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.8492   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.2124   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.7841   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.4750   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    1.6702   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.3331    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -1.5641    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -2.4325    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.7093    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -4.4747    2.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -2.0677    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -2.8899    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.8386    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -0.5177    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.0905    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.4016   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    1.4786   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7149   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -1.8647    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.6366    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.3184   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -1.1057   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    1.6506   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -0.1661   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834    0.9310   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.6283    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    1.8835    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.3134    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    0.2153    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -0.0975   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -1.2039    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.7485    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.5662    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    2.1514   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.6212   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    1.8151   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.1247   -2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.9080   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.8158   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -4.1294    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358   -2.6092    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    0.2863    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.5508    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    2.0783   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421    0.5125   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    2.1050   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    3.5208    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    2.9361    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    3.2260   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.2019   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.7196   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.5555    0.7318 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 15 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30  7  1  0
 29 10  1  0
 23 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 17 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END


  Mrv0541 05061309222D          

 30 32  0  0  0  0            999 V2000
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -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
   -0.7145   -0.4125    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.0000    0.0000    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
    1.4289    0.0000    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
    2.8579    0.0000    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
    2.8579    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  1  0  0  0  0
 25  5  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  2  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036833

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C2C(=O)C3(C)CC=C(CCC=C(C)C)CC3C(=O)C2=C(C=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-25(5)17(11-15)22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(25)30/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3

> <INCHI_KEY>
BSQZWSGAKJSBOZ-UHFFFAOYSA-N

> <FORMULA>
C25H30O5

> <MOLECULAR_WEIGHT>
410.5027

> <EXACT_MASS>
410.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.403327439403085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.745682342666667

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.367289567073751

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5987966052903

> <JCHEM_PKA_STRONGEST_BASIC>
-7.067993553825727

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
120.10079999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-4-isopropyl-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036833
     RDKit          3D
Heliocide H2
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.7866    0.7737   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.7070    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    1.1310    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    0.2793    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.1555    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.6996    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.2680   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.1574   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.8492   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.2124   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.7841   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.4750   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    1.6702   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.3331    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -1.5641    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -2.4325    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.7093    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -4.4747    2.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -2.0677    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -2.8899    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.8386    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -0.5177    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.0905    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.4016   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    1.4786   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7149   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -1.8647    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.6366    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.3184   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -1.1057   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    1.6506   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -0.1661   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834    0.9310   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.6283    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    1.8835    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.3134    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    0.2153    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -0.0975   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -1.2039    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.7485    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.5662    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    2.1514   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.6212   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    1.8151   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.1247   -2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.9080   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.8158   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -4.1294    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358   -2.6092    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    0.2863    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.5508    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    2.0783   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421    0.5125   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    2.1050   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    3.5208    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    2.9361    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    3.2260   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.2019   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.7196   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.5555    0.7318 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 15 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30  7  1  0
 29 10  1  0
 23 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 17 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   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       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   25                                                            
CONECT    6    7    8                                                       
CONECT    7    6   13                                                       
CONECT    8    6   15                                                       
CONECT    9   10   15                                                       
CONECT   10    9   25                                                       
CONECT   11   15   17                                                       
CONECT   12   16   26                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3    4   18                                                  
CONECT   15    8    9   11                                                  
CONECT   16   12   19   21                                                  
CONECT   17   11   22   25                                                  
CONECT   18   14   20   23                                                  
CONECT   19   16   20   22                                                  
CONECT   20   18   19   24                                                  
CONECT   21   16   23   27                                                  
CONECT   22   17   19   28                                                  
CONECT   23   18   21   29                                                  
CONECT   24   20   25   30                                                  
CONECT   25    5   10   17   24                                             
CONECT   26   12                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0036833
HETATM    1  C1  UNL     1       6.787   0.774  -0.893  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.606   0.707   0.572  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.706   1.131   1.468  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.478   0.279   1.108  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.339  -0.155   0.249  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.134   0.700   0.568  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.000   0.268  -0.317  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.470   1.157  -1.135  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.351   0.849  -2.048  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.551  -0.212  -1.499  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.312  -0.784  -2.678  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.557   0.475  -0.615  1.00  0.00           C  
HETATM   13  O1  UNL     1      -1.524   1.670  -0.436  1.00  0.00           O  
HETATM   14  C13 UNL     1      -2.600  -0.333   0.044  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.134  -1.564   0.532  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.020  -2.432   1.133  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.582  -3.709   1.630  1.00  0.00           C  
HETATM   18  O2  UNL     1      -3.468  -4.475   2.159  1.00  0.00           O  
HETATM   19  C17 UNL     1      -4.331  -2.068   1.240  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.285  -2.890   1.834  1.00  0.00           O  
HETATM   21  C18 UNL     1      -4.776  -0.839   0.754  1.00  0.00           C  
HETATM   22  O4  UNL     1      -6.088  -0.518   0.902  1.00  0.00           O  
HETATM   23  C19 UNL     1      -3.898   0.090   0.122  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.340   1.402  -0.280  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.631   1.479  -1.104  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.716   2.715  -0.106  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.745  -1.865   0.345  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.186  -2.637   1.158  1.00  0.00           O  
HETATM   29  C24 UNL     1       0.113  -1.318  -0.768  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.498  -1.106  -0.297  1.00  0.00           C  
HETATM   31  H1  UNL     1       6.234   1.651  -1.276  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.491  -0.166  -1.420  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.883   0.931  -1.130  1.00  0.00           H  
HETATM   34  H4  UNL     1       8.487   1.628   0.842  1.00  0.00           H  
HETATM   35  H5  UNL     1       7.270   1.884   2.174  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.192   0.313   1.990  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.308   0.215   2.183  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.557  -0.097  -0.825  1.00  0.00           H  
HETATM   39  H9  UNL     1       4.061  -1.204   0.500  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.383   1.749   0.361  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.883   0.566   1.642  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.880   2.151  -1.138  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.770   0.621  -3.046  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.222   1.815  -2.197  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.165  -0.125  -2.986  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.636  -0.908  -3.553  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.689  -1.816  -2.474  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.613  -4.129   1.629  1.00  0.00           H  
HETATM   49  H19 UNL     1      -6.236  -2.609   1.915  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.553   0.286   0.716  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.013   1.551   0.811  1.00  0.00           H  
HETATM   52  H22 UNL     1      -5.373   2.078  -2.070  1.00  0.00           H  
HETATM   53  H23 UNL     1      -6.042   0.513  -1.397  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.408   2.105  -0.689  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.596   3.521   0.061  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.209   2.936   0.857  1.00  0.00           H  
HETATM   57  H27 UNL     1      -3.305   3.226  -1.007  1.00  0.00           H  
HETATM   58  H28 UNL     1       0.146  -2.202  -1.490  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.207  -1.720  -0.923  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.572  -1.556   0.732  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    4    4
CONECT    3   34   35   36
CONECT    4    5   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    8   30
CONECT    8    9   42
CONECT    9   10   43   44
CONECT   10   11   12   29
CONECT   11   45   46   47
CONECT   12   13   13   14
CONECT   14   15   15   23
CONECT   15   16   27
CONECT   16   17   19   19
CONECT   17   18   18   48
CONECT   19   20   21
CONECT   20   49
CONECT   21   22   23   23
CONECT   22   50
CONECT   23   24
CONECT   24   25   26   51
CONECT   25   52   53   54
CONECT   26   55   56   57
CONECT   27   28   28   29
CONECT   29   30   58
CONECT   30   59   60
END

HMDB0036833
     RDKit          3D
Heliocide H2
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.7866    0.7737   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059    0.7070    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    1.1310    1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782    0.2793    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -0.1555    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343    0.6996    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.2680   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    1.1574   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    0.8492   -2.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513   -0.2124   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3116   -0.7841   -2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.4750   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    1.6702   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -0.3331    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -1.5641    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -2.4325    1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -3.7093    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -4.4747    2.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312   -2.0677    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -2.8899    1.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -0.8386    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -0.5177    0.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    0.0905    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    1.4016   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314    1.4786   -1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    2.7149   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454   -1.8647    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.6366    1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.3184   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976   -1.1057   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2341    1.6506   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -0.1661   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834    0.9310   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.6283    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    1.8835    2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.3134    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079    0.2153    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567   -0.0975   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608   -1.2039    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825    1.7485    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    0.5662    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803    2.1514   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.6212   -3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    1.8151   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.1247   -2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -0.9080   -3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.8158   -2.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129   -4.1294    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358   -2.6092    1.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5532    0.2863    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    1.5508    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    2.0783   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0421    0.5125   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4077    2.1050   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    3.5208    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    2.9361    0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    3.2260   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.2019   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.7196   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -1.5555    0.7318 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  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 15 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30  7  1  0
 29 10  1  0
 23 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 17 48  1  0
 20 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀O₅

Average Molecular Weight

410.5027

Monoisotopic Molecular Weight

410.20932407

IUPAC Name

2,3-dihydroxy-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde

Traditional Name

2,3-dihydroxy-4-isopropyl-10a-methyl-7-(4-methylpent-3-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde

CAS Registry Number

63525-06-4

SMILES

CC(C)C1=C2C(=O)C3(C)CC=C(CCC=C(C)C)CC3C(=O)C2=C(C=O)C(O)=C1O

InChI Identifier

InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-25(5)17(11-15)22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(25)30/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3

InChI Key

BSQZWSGAKJSBOZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Cadinane sesquiterpenoid
Sesquiterpenoid
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
Aryl-aldehyde
Vinylogous acid
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036833)

Cellular substructure

Membrane (HMDB: HMDB0036833)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036833)

Source

Exogenous

Food

Food (HMDB: HMDB0036833)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Not Available

Nutrient (HMDB: HMDB0036833)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	123 - 126 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	4.23	ALOGPS
logP	5.75	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.6	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.1 m³·mol⁻¹	ChemAxon
Polarizability	46.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.893	31661259
DarkChem	[M-H]-	190.824	31661259
DeepCCS	[M+H]+	204.185	30932474
DeepCCS	[M-H]-	201.827	30932474
DeepCCS	[M-2H]-	235.813	30932474
DeepCCS	[M+Na]+	211.4	30932474
AllCCS	[M+H]+	201.1	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.0	32859911
AllCCS	[M-H]-	207.1	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	208.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heliocide H2	CC(C)C1=C2C(=O)C3(C)CC=C(CCC=C(C)C)CC3C(=O)C2=C(C=O)C(O)=C1O	4208.6	Standard polar	33892256
Heliocide H2	CC(C)C1=C2C(=O)C3(C)CC=C(CCC=C(C)C)CC3C(=O)C2=C(C=O)C(O)=C1O	3225.4	Standard non polar	33892256
Heliocide H2	CC(C)C1=C2C(=O)C3(C)CC=C(CCC=C(C)C)CC3C(=O)C2=C(C=O)C(O)=C1O	3246.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heliocide H2,1TMS,isomer #1	CC(C)=CCCC1=CCC2(C)C(=O)C3=C(C(=O)C2C1)C(C=O)=C(O[Si](C)(C)C)C(O)=C3C(C)C	3242.3	Semi standard non polar	33892256
Heliocide H2,1TMS,isomer #2	CC(C)=CCCC1=CCC2(C)C(=O)C3=C(C(=O)C2C1)C(C=O)=C(O)C(O[Si](C)(C)C)=C3C(C)C	3198.9	Semi standard non polar	33892256
Heliocide H2,2TMS,isomer #1	CC(C)=CCCC1=CCC2(C)C(=O)C3=C(C(=O)C2C1)C(C=O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(C)C	3196.1	Semi standard non polar	33892256
Heliocide H2,1TBDMS,isomer #1	CC(C)=CCCC1=CCC2(C)C(=O)C3=C(C(=O)C2C1)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3C(C)C	3467.0	Semi standard non polar	33892256
Heliocide H2,1TBDMS,isomer #2	CC(C)=CCCC1=CCC2(C)C(=O)C3=C(C(=O)C2C1)C(C=O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3C(C)C	3421.2	Semi standard non polar	33892256
Heliocide H2,2TBDMS,isomer #1	CC(C)=CCCC1=CCC2(C)C(=O)C3=C(C(=O)C2C1)C(C=O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(C)C	3623.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1219000000-c5de396784851733cfdf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H2 GC-MS (2 TMS) - 70eV, Positive	splash10-000l-4120490000-977b9be6bae9783546b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H2 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 - Heliocide H2 10V, Positive-QTOF	splash10-03di-0109700000-d53e07278a8e3ebe66a5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 20V, Positive-QTOF	splash10-0aor-1297000000-754eefdb14a43beec876	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 40V, Positive-QTOF	splash10-0uxr-9216000000-954b85d3d55f8b2ae271	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 10V, Negative-QTOF	splash10-0a4i-0001900000-7b490b7d0bcbc46e3d92	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 20V, Negative-QTOF	splash10-0a4i-0115900000-bfcccdf732c10cf55706	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 40V, Negative-QTOF	splash10-052f-8279000000-6266de29579102de4e96	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 10V, Positive-QTOF	splash10-03di-0002900000-5a913dbad1e78c7e5f8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 20V, Positive-QTOF	splash10-0400-0019300000-f95c3be5701d5cfc44d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 40V, Positive-QTOF	splash10-0adi-6769000000-7398264c9259949b6516	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 10V, Negative-QTOF	splash10-0a4i-0000900000-db39b11405f8785914dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 20V, Negative-QTOF	splash10-0a4i-0006900000-b415c4fc3cb717f60016	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H2 40V, Negative-QTOF	splash10-0cdl-0019100000-5b30d998fe7468b2e704	2021-09-22	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

FDB015784

KNApSAcK ID

Not Available

Chemspider ID

35014266

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25202709

PDB ID

Not Available

ChEBI ID

176028

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Heliocide H2 (HMDB0036833)

MOL for HMDB0036833 (Heliocide H2)

3D MOL for HMDB0036833 (Heliocide H2)

3D SDF for HMDB0036833 (Heliocide H2)

3D-SDF for HMDB0036833 (Heliocide H2)

PDB for HMDB0036833 (Heliocide H2)

3D PDB for HMDB0036833 (Heliocide H2)

SMILES for HMDB0036833 (Heliocide H2)

INCHI for HMDB0036833 (Heliocide H2)

Structure for HMDB0036833 (Heliocide H2)

3D Structure for HMDB0036833 (Heliocide H2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra