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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:46 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030741

Secondary Accession Numbers

HMDB30741

Metabolite Identification

Common Name

Heliocide H3

Description

Heliocide H3 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. Based on a literature review very few articles have been published on Heliocide H3.

Structure

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


  Mrv0541 05061305282D          

 30 32  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    1.4289    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
   -2.1434    2.0625    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
   -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
   -0.7145   -0.4125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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    0.8250    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 10  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 11  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

HMDB0030741
     RDKit          3D
Heliocide H3
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.1971    1.9285   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.8172    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.7917    2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    1.7456    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.7778    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.4493    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.3374   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -0.6581   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7442   -2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.6122   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -1.8734   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.8618   -1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -2.0102   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1536   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -4.3154   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -4.4683   -2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.1744   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -4.3482   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -2.0751    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.0248    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -0.8676    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.2412    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.6188    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.1630    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.8582   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.2322   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.8467    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.5958   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.6300   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2848   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    1.0708   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    2.8772   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075    1.8260    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.7676    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025    0.9733    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666    1.6293    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.6616    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    2.6130    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.9284   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.3675    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.3563    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.3648   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.0339   -3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.7287   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.5135   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -5.2040   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -4.4915    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -2.8411    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029    0.1762    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.7483   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    2.1686    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    2.2665    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.1427    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.6519    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -0.1749    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.9420   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    1.3127   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    2.5284   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.9037   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    1.9748   -1.8679 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
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  7  1  0
 28 10  1  0
 25 13  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
 10 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END


  Mrv0541 05061305282D          

 30 32  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
    1.4289    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
   -2.1434    2.0625    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
   -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
   -0.7145   -0.4125    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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    0.8250    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 10  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 11  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>
HMDB0030741

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C2C(=O)C3(C)CC(CCC=C(C)C)=CCC3C(=O)C2=C(C=O)C(O)=C1O

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

> <INCHI_KEY>
YCZAHJSVHOSXPX-UHFFFAOYSA-N

> <FORMULA>
C25H30O5

> <MOLECULAR_WEIGHT>
410.5027

> <EXACT_MASS>
410.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28120956581921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-en-1-yl)-9,10-dioxo-4-(propan-2-yl)-5,8,8a,9,10,10a-hexahydroanthracene-1-carbaldehyde

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
5.745682342666667

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.367308282422469

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.598780465949315

> <JCHEM_PKA_STRONGEST_BASIC>
-7.067989755077133

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
120.10079999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-4-isopropyl-10a-methyl-6-(4-methylpent-3-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030741
     RDKit          3D
Heliocide H3
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.1971    1.9285   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.8172    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.7917    2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    1.7456    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.7778    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.4493    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.3374   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -0.6581   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7442   -2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.6122   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -1.8734   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.8618   -1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -2.0102   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1536   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -4.3154   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -4.4683   -2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.1744   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -4.3482   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -2.0751    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.0248    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -0.8676    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.2412    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.6188    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.1630    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.8582   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.2322   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.8467    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.5958   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.6300   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2848   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    1.0708   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    2.8772   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075    1.8260    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.7676    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025    0.9733    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666    1.6293    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.6616    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    2.6130    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.9284   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.3675    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.3563    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.3648   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.0339   -3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.7287   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.5135   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -5.2040   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -4.4915    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -2.8411    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029    0.1762    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.7483   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    2.1686    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    2.2665    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.1427    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.6519    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -0.1749    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.9420   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    1.3127   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    2.5284   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.9037   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    1.9748   -1.8679 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
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  7  1  0
 28 10  1  0
 25 13  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
 10 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 56  1  0
 29 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      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   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      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   0.000   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      -1.334   2.310   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      -5.335   6.160   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   1.540   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   17                                                       
CONECT   11   15   25                                                       
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   10   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   11   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    HMDB0030741
HETATM    1  C1  UNL     1       6.197   1.929  -0.013  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.596   1.817   1.343  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.520   1.792   2.542  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.294   1.746   1.493  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.404   1.778   0.296  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.672   0.449   0.289  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.762   0.337  -0.852  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.963  -0.658  -1.733  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.016  -0.744  -2.885  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.398  -0.612  -2.339  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.712  -1.873  -1.645  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.068  -2.862  -1.589  1.00  0.00           O  
HETATM   13  C12 UNL     1      -1.998  -2.010  -0.977  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.723  -3.154  -0.960  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.311  -4.315  -1.705  1.00  0.00           C  
HETATM   16  O2  UNL     1      -1.327  -4.468  -2.448  1.00  0.00           O  
HETATM   17  C15 UNL     1      -3.893  -3.174  -0.189  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.656  -4.348  -0.153  1.00  0.00           O  
HETATM   19  C16 UNL     1      -4.285  -2.075   0.513  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.421  -2.025   1.289  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.520  -0.868   0.490  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.997   0.241   1.297  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.790   1.619   0.791  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.301   0.163   2.687  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.391  -0.858  -0.248  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.414   0.232  -0.306  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.302   0.847   0.819  1.00  0.00           O  
HETATM   28  C23 UNL     1      -0.632   0.596  -1.502  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.428   1.630  -2.282  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.650   1.285  -1.045  1.00  0.00           C  
HETATM   31  H1  UNL     1       5.786   1.071  -0.616  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.918   2.877  -0.485  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.308   1.826   0.063  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.495   2.768   3.053  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.203   0.973   3.208  1.00  0.00           H  
HETATM   36  H6  UNL     1       7.567   1.629   2.183  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.835   1.662   2.473  1.00  0.00           H  
HETATM   38  H8  UNL     1       2.665   2.613   0.380  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.947   1.928  -0.645  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.156   0.368   1.274  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.440  -0.356   0.224  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.749  -1.365  -1.642  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.194   0.034  -3.620  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.100  -1.729  -3.378  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.056  -0.513  -3.259  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.975  -5.204  -1.590  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.491  -4.492   0.346  1.00  0.00           H  
HETATM   48  H18 UNL     1      -6.006  -2.841   1.350  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.103   0.176   1.477  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.355   1.748  -0.194  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.833   2.169   0.756  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.286   2.267   1.528  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.935   1.143   3.016  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.551  -0.652   2.668  1.00  0.00           H  
HETATM   55  H25 UNL     1      -4.038  -0.175   3.461  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.930   1.942  -3.209  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.482   1.313  -2.422  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.468   2.528  -1.630  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.526   1.904  -0.157  1.00  0.00           H  
HETATM   60  H30 UNL     1       0.980   1.975  -1.868  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   28   45
CONECT   11   12   12   13
CONECT   13   14   14   25
CONECT   14   15   17
CONECT   15   16   16   46
CONECT   17   18   19   19
CONECT   18   47
CONECT   19   20   21
CONECT   20   48
CONECT   21   22   25   25
CONECT   22   23   24   49
CONECT   23   50   51   52
CONECT   24   53   54   55
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   30
CONECT   29   56   57   58
CONECT   30   59   60
END

HMDB0030741
     RDKit          3D
Heliocide H3
 60 62  0  0  0  0  0  0  0  0999 V2000
    6.1971    1.9285   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957    1.8172    1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5196    1.7917    2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936    1.7456    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.7778    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.4493    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    0.3374   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -0.6581   -1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7442   -2.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978   -0.6122   -2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -1.8734   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0676   -2.8618   -1.5885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -2.0102   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.1536   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -4.3154   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -4.4683   -2.4480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.1744   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -4.3482   -0.1533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -2.0751    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4214   -2.0248    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205   -0.8676    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.2412    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    1.6188    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.1630    2.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -0.8582   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.2322   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    0.8467    0.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    0.5958   -1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281    1.6300   -2.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.2848   -1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    1.0708   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    2.8772   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3075    1.8260    0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.7676    3.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025    0.9733    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666    1.6293    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.6616    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    2.6130    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472    1.9284   -0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    0.3675    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -0.3563    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493   -1.3648   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    0.0339   -3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.7287   -3.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.5135   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -5.2040   -1.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4915   -4.4915    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -2.8411    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1029    0.1762    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552    1.7483   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327    2.1686    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    2.2665    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.1427    3.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507   -0.6519    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0380   -0.1749    3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.9420   -3.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    1.3127   -2.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    2.5284   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.9037   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799    1.9748   -1.8679 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
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30  7  1  0
 28 10  1  0
 25 13  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
 10 45  1  0
 15 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
 30 59  1  0
 30 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,8,8a,9,10,10a-Hexahydro-2,3-dihydroxy-10a-methyl-4-(1-methylethyl)-6-(4-methyl-3-pentenyl)-9,10-dioxo-1-anthracenecarboxaldehyde, 9ci	HMDB

Chemical Formula

C₂₅H₃₀O₅

Average Molecular Weight

410.5027

Monoisotopic Molecular Weight

410.20932407

IUPAC Name

2,3-dihydroxy-10a-methyl-6-(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-6-(4-methylpent-3-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde

CAS Registry Number

64960-69-6

SMILES

CC(C)C1=C2C(=O)C3(C)CC(CCC=C(C)C)=CCC3C(=O)C2=C(C=O)C(O)=C1O

InChI Identifier

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

InChI Key

YCZAHJSVHOSXPX-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

Cellular substructure

Membrane (HMDB: HMDB0030741)
Cell membrane (HMDB: HMDB0030741)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030741)

Source

Endogenous

Endogenous (HMDB: HMDB0030741)

Exogenous

Food

Food (HMDB: HMDB0030741)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0030741)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	128 - 134 °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	4.24	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	46.28 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]+	192.608	31661259
DarkChem	[M-H]-	190.305	31661259
DeepCCS	[M+H]+	203.167	30932474
DeepCCS	[M-H]-	200.809	30932474
DeepCCS	[M-2H]-	234.741	30932474
DeepCCS	[M+Na]+	210.368	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	203.0	32859911
AllCCS	[M+Na]+	203.6	32859911
AllCCS	[M-H]-	206.7	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	208.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.08 minutes	32390414
Predicted by Siyang on May 30, 2022	24.6161 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	32.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3922.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	693.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	284.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	352.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1095.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1427.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	95.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2079.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	836.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2089.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	780.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	722.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	432.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	532.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heliocide H3	CC(C)C1=C2C(=O)C3(C)CC(CCC=C(C)C)=CCC3C(=O)C2=C(C=O)C(O)=C1O	4214.1	Standard polar	33892256
Heliocide H3	CC(C)C1=C2C(=O)C3(C)CC(CCC=C(C)C)=CCC3C(=O)C2=C(C=O)C(O)=C1O	3235.5	Standard non polar	33892256
Heliocide H3	CC(C)C1=C2C(=O)C3(C)CC(CCC=C(C)C)=CCC3C(=O)C2=C(C=O)C(O)=C1O	3275.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heliocide H3,1TMS,isomer #1	CC(C)=CCCC1=CCC2C(=O)C3=C(C=O)C(O[Si](C)(C)C)=C(O)C(C(C)C)=C3C(=O)C2(C)C1	3286.2	Semi standard non polar	33892256
Heliocide H3,1TMS,isomer #2	CC(C)=CCCC1=CCC2C(=O)C3=C(C=O)C(O)=C(O[Si](C)(C)C)C(C(C)C)=C3C(=O)C2(C)C1	3240.0	Semi standard non polar	33892256
Heliocide H3,2TMS,isomer #1	CC(C)=CCCC1=CCC2C(=O)C3=C(C=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C(C)C)=C3C(=O)C2(C)C1	3243.2	Semi standard non polar	33892256
Heliocide H3,1TBDMS,isomer #1	CC(C)=CCCC1=CCC2C(=O)C3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C(C)C)=C3C(=O)C2(C)C1	3505.3	Semi standard non polar	33892256
Heliocide H3,1TBDMS,isomer #2	CC(C)=CCCC1=CCC2C(=O)C3=C(C=O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C3C(=O)C2(C)C1	3456.8	Semi standard non polar	33892256
Heliocide H3,2TBDMS,isomer #1	CC(C)=CCCC1=CCC2C(=O)C3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C3C(=O)C2(C)C1	3657.5	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 H3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1219000000-a5bc76819d4d2d6c82db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H3 GC-MS (2 TMS) - 70eV, Positive	splash10-000l-4110490000-fea0a02ed9d87b00090c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H3 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 H3 10V, Positive-QTOF	splash10-03di-0109700000-0208160df65260dc97d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 20V, Positive-QTOF	splash10-0a4i-1398100000-904ceeb8be1c47e9e14c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 40V, Positive-QTOF	splash10-0gdi-9317000000-058213fd206eafcd4511	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 10V, Negative-QTOF	splash10-0a4i-0001900000-e854540f12704d593c01	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 20V, Negative-QTOF	splash10-0a4i-0115900000-5128f32acc643e244311	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 40V, Negative-QTOF	splash10-052f-7159000000-21437f7808399497a7ad	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 10V, Negative-QTOF	splash10-0a4i-0000900000-db39b11405f8785914dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 20V, Negative-QTOF	splash10-0a4i-0005900000-e4fbeb6d8c2b034956bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 40V, Negative-QTOF	splash10-08i0-0019100000-f3a6cc73d03668356bf8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 10V, Positive-QTOF	splash10-03di-0000900000-04229c9edae78a0f95c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 20V, Positive-QTOF	splash10-004i-0019000000-be5c7224017e744e2f9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H3 40V, Positive-QTOF	splash10-0a6u-3249000000-98f99448cc4552f25ec8	2021-09-24	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

FDB002669

KNApSAcK ID

Not Available

Chemspider ID

478980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

550597

PDB ID

Not Available

ChEBI ID

172650

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 H3 (HMDB0030741)

MOL for HMDB0030741 (Heliocide H3)

3D MOL for HMDB0030741 (Heliocide H3)

3D SDF for HMDB0030741 (Heliocide H3)

3D-SDF for HMDB0030741 (Heliocide H3)

PDB for HMDB0030741 (Heliocide H3)

3D PDB for HMDB0030741 (Heliocide H3)

SMILES for HMDB0030741 (Heliocide H3)

INCHI for HMDB0030741 (Heliocide H3)

Structure for HMDB0030741 (Heliocide H3)

3D Structure for HMDB0030741 (Heliocide H3)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra