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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:15:25 UTC

Update Date

2022-03-07 02:54:27 UTC

HMDB ID

HMDB0035298

Secondary Accession Numbers

HMDB35298

Metabolite Identification

Common Name

Heliocide H4

Description

Heliocide H4 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 H4 has been detected, but not quantified in, cottonseeds (Gossypium). This could make heliocide H4 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heliocide H4.

Structure

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


  Mrv0541 05061308212D          

 30 32  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -2.1434    1.2375    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
   -1.4289    2.4750    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    2.0625    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
   -1.4289    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  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  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  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

HMDB0035298
     RDKit          3D
Heliocide H4
 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.5661    2.2304   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    1.2926    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    1.1586    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.5810    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.6324    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7071    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -1.6566   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -1.3836   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.8074   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -3.2170   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.2038   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -2.4523   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -3.6473   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -1.4051    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.7197    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -3.0370    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -4.1357   -0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.6840    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.8613    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    0.6265    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.6174    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.9315    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    2.3104    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.9843   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    3.2649    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.0729    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.1568    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.1629    0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -0.7839   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.6375   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    2.6253   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.7370   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    3.0676   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    2.2080    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    0.6027    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743    0.6953    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.0844    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.4710    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.9236   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -1.1572    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.4758   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -2.1887   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.4596   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.4615   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -3.3378   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -4.2209   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -2.3306    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -3.0947    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -1.6881    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5463    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    2.3742    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    3.8731   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.3982   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.3701   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    4.2208    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    2.8703    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    3.6764    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.9842   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -1.1822   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.4686   -2.1470 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29  6  1  0
 29 11  1  0
 26 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
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
M  END


  Mrv0541 05061308212D          

 30 32  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    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
   -2.1434    1.2375    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
   -1.4289    2.4750    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    2.0625    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
   -1.4289    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  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  6  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  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>
HMDB0035298

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
PHFQEHPMSYAMIH-UHFFFAOYSA-N

> <FORMULA>
C25H30O5

> <MOLECULAR_WEIGHT>
410.5027

> <EXACT_MASS>
410.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.33600355564417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxy-6,10a-dimethyl-5-(3-methylbut-2-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>
5.588132774000002

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.36683614162116

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.597895479780107

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0680099398834

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
120.04839999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035298
     RDKit          3D
Heliocide H4
 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.5661    2.2304   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    1.2926    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    1.1586    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.5810    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.6324    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7071    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -1.6566   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -1.3836   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.8074   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -3.2170   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.2038   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -2.4523   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -3.6473   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -1.4051    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.7197    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -3.0370    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -4.1357   -0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.6840    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.8613    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    0.6265    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.6174    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.9315    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    2.3104    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.9843   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    3.2649    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.0729    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.1568    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.1629    0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -0.7839   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.6375   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    2.6253   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.7370   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    3.0676   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    2.2080    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    0.6027    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743    0.6953    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.0844    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.4710    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.9236   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -1.1572    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.4758   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -2.1887   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.4596   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.4615   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -3.3378   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -4.2209   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -2.3306    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -3.0947    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -1.6881    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5463    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    2.3742    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    3.8731   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.3982   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.3701   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    4.2208    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    2.8703    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    3.6764    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.9842   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -1.1822   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.4686   -2.1470 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29  6  1  0
 29 11  1  0
 26 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
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 30 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      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   2.310   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   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   25                                                            
CONECT    7    9   12                                                       
CONECT    8   10   14                                                       
CONECT    9    7   16                                                       
CONECT   10    8   17                                                       
CONECT   11   15   26                                                       
CONECT   12    1    2    7                                                  
CONECT   13    3    4   18                                                  
CONECT   14    5    8   16                                                  
CONECT   15   11   19   21                                                  
CONECT   16    9   14   25                                                  
CONECT   17   10   22   25                                                  
CONECT   18   13   20   23                                                  
CONECT   19   15   20   22                                                  
CONECT   20   18   19   24                                                  
CONECT   21   15   23   27                                                  
CONECT   22   17   19   28                                                  
CONECT   23   18   21   29                                                  
CONECT   24   20   25   30                                                  
CONECT   25    6   16   17   24                                             
CONECT   26   11                                                            
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    HMDB0035298
HETATM    1  C1  UNL     1      -4.566   2.230  -0.805  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.695   1.293   0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.012   1.159   1.039  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.662   0.581   0.759  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.305   0.632   0.107  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.682  -0.707   0.004  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.488  -1.657  -0.792  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.917  -1.384  -1.159  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.926  -2.807  -1.195  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.543  -3.217  -0.902  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.163  -2.204  -0.081  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.597  -2.452  -0.039  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.936  -3.647  -0.178  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.546  -1.405   0.146  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.898  -1.720   0.249  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.409  -3.037   0.030  1.00  0.00           C  
HETATM   17  O2  UNL     1       3.995  -4.136  -0.186  1.00  0.00           O  
HETATM   18  C16 UNL     1       4.811  -0.684   0.506  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.169  -0.861   0.636  1.00  0.00           O  
HETATM   20  C17 UNL     1       4.364   0.626   0.648  1.00  0.00           C  
HETATM   21  O4  UNL     1       5.276   1.617   0.892  1.00  0.00           O  
HETATM   22  C18 UNL     1       3.026   0.932   0.538  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.643   2.310   0.759  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.057   2.984  -0.501  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.616   3.265   1.385  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.121  -0.073   0.293  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.676   0.157   0.252  1.00  0.00           C  
HETATM   28  O5  UNL     1       0.277   1.163   0.836  1.00  0.00           O  
HETATM   29  C24 UNL     1      -0.252  -0.784  -0.457  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.138  -0.638  -1.943  1.00  0.00           C  
HETATM   31  H1  UNL     1      -3.516   2.625  -0.777  1.00  0.00           H  
HETATM   32  H2  UNL     1      -4.737   1.737  -1.780  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.265   3.068  -0.702  1.00  0.00           H  
HETATM   34  H4  UNL     1      -6.376   2.208   1.239  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.938   0.603   1.988  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.774   0.695   0.414  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.824  -0.084   1.616  1.00  0.00           H  
HETATM   38  H8  UNL     1      -1.726   1.471   0.462  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.564   0.924  -0.975  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.651  -1.157   1.067  1.00  0.00           H  
HETATM   41  H11 UNL     1      -4.593  -1.476  -0.297  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.250  -2.189  -1.879  1.00  0.00           H  
HETATM   43  H13 UNL     1      -4.050  -0.460  -1.732  1.00  0.00           H  
HETATM   44  H14 UNL     1      -2.548  -3.462  -1.777  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.002  -3.338  -1.877  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.637  -4.221  -0.369  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.197  -2.331   1.001  1.00  0.00           H  
HETATM   48  H18 UNL     1       5.597  -3.095   0.058  1.00  0.00           H  
HETATM   49  H19 UNL     1       6.652  -1.688   0.574  1.00  0.00           H  
HETATM   50  H20 UNL     1       6.262   1.546   0.982  1.00  0.00           H  
HETATM   51  H21 UNL     1       1.664   2.374   1.406  1.00  0.00           H  
HETATM   52  H22 UNL     1       1.506   3.873  -0.162  1.00  0.00           H  
HETATM   53  H23 UNL     1       2.942   3.398  -1.095  1.00  0.00           H  
HETATM   54  H24 UNL     1       1.421   2.370  -1.103  1.00  0.00           H  
HETATM   55  H25 UNL     1       3.039   4.221   1.697  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.128   2.870   2.286  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.393   3.676   0.729  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.041  -0.984  -2.476  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.732  -1.182  -2.382  1.00  0.00           H  
HETATM   60  H30 UNL     1      -0.042   0.469  -2.147  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   29   40
CONECT    7    8    9    9
CONECT    8   41   42   43
CONECT    9   10   44
CONECT   10   11   45   46
CONECT   11   12   29   47
CONECT   12   13   13   14
CONECT   14   15   15   26
CONECT   15   16   18
CONECT   16   17   17   48
CONECT   18   19   20   20
CONECT   19   49
CONECT   20   21   22
CONECT   21   50
CONECT   22   23   26   26
CONECT   23   24   25   51
CONECT   24   52   53   54
CONECT   25   55   56   57
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   58   59   60
END

HMDB0035298
     RDKit          3D
Heliocide H4
 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.5661    2.2304   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    1.2926    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    1.1586    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.5810    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.6324    0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7071    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -1.6566   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169   -1.3836   -1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9259   -2.8074   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -3.2170   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -2.2038   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -2.4523   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -3.6473   -0.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -1.4051    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -1.7197    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -3.0370    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -4.1357   -0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -0.6840    0.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694   -0.8613    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    0.6265    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    1.6174    0.8922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    0.9315    0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    2.3104    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    2.9843   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    3.2649    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.0729    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6756    0.1568    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772    1.1629    0.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -0.7839   -0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.6375   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    2.6253   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.7370   -1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    3.0676   -0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756    2.2080    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379    0.6027    1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7743    0.6953    0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.0844    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    1.4710    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635    0.9236   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -1.1572    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -1.4758   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2503   -2.1887   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.4596   -1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -3.4615   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -3.3378   -1.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -4.2209   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -2.3306    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -3.0947    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -1.6881    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5463    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641    2.3742    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5058    3.8731   -0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    3.3982   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    2.3701   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    4.2208    1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    2.8703    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3931    3.6764    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.9842   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -1.1822   -2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.4686   -2.1470 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  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29  6  1  0
 29 11  1  0
 26 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
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 16 48  1  0
 19 49  1  0
 21 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 30 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-6,10a-dimethyl-5-(3-methylbut-2-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-6,10a-dimethyl-5-(3-methylbut-2-en-1-yl)-9,10-dioxo-8,8a-dihydro-5H-anthracene-1-carbaldehyde

CAS Registry Number

64960-68-5

SMILES

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

InChI Identifier

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

InChI Key

PHFQEHPMSYAMIH-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: HMDB0035298)

Cellular substructure

Membrane (HMDB: HMDB0035298)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035298)

Source

Exogenous

Food

Food (HMDB: HMDB0035298)

Herb and spice

Oilseed crop

Cottonseed (FooDB: FOOD00341)

Endogenous

Plant

Plant (HMDB: HMDB0035298)

Not Available

Nutrient (HMDB: HMDB0035298)

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
Water Solubility	0.015 g/L	ALOGPS
logP	4.24	ALOGPS
logP	5.59	ChemAxon
logS	-4.4	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	4	ChemAxon
Refractivity	120.05 m³·mol⁻¹	ChemAxon
Polarizability	45.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	192.487	31661259
DarkChem	[M-H]-	188.676	31661259
DeepCCS	[M+H]+	200.524	30932474
DeepCCS	[M-H]-	198.166	30932474
DeepCCS	[M-2H]-	231.649	30932474
DeepCCS	[M+Na]+	206.876	30932474
AllCCS	[M+H]+	198.8	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	201.0	32859911
AllCCS	[M+Na]+	201.6	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	208.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heliocide H4	CC(C)C1=C2C(=O)C3(C)C(CC=C(C)C)C(C)=CCC3C(=O)C2=C(C=O)C(O)=C1O	4116.8	Standard polar	33892256
Heliocide H4	CC(C)C1=C2C(=O)C3(C)C(CC=C(C)C)C(C)=CCC3C(=O)C2=C(C=O)C(O)=C1O	3096.4	Standard non polar	33892256
Heliocide H4	CC(C)C1=C2C(=O)C3(C)C(CC=C(C)C)C(C)=CCC3C(=O)C2=C(C=O)C(O)=C1O	3140.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Heliocide H4,1TMS,isomer #1	CC(C)=CCC1C(C)=CCC2C(=O)C3=C(C=O)C(O[Si](C)(C)C)=C(O)C(C(C)C)=C3C(=O)C21C	3265.9	Semi standard non polar	33892256
Heliocide H4,1TMS,isomer #2	CC(C)=CCC1C(C)=CCC2C(=O)C3=C(C=O)C(O)=C(O[Si](C)(C)C)C(C(C)C)=C3C(=O)C21C	3224.1	Semi standard non polar	33892256
Heliocide H4,2TMS,isomer #1	CC(C)=CCC1C(C)=CCC2C(=O)C3=C(C=O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(C(C)C)=C3C(=O)C21C	3235.5	Semi standard non polar	33892256
Heliocide H4,1TBDMS,isomer #1	CC(C)=CCC1C(C)=CCC2C(=O)C3=C(C=O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(C(C)C)=C3C(=O)C21C	3491.7	Semi standard non polar	33892256
Heliocide H4,1TBDMS,isomer #2	CC(C)=CCC1C(C)=CCC2C(=O)C3=C(C=O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(C(C)C)=C3C(=O)C21C	3438.3	Semi standard non polar	33892256
Heliocide H4,2TBDMS,isomer #1	CC(C)=CCC1C(C)=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)C21C	3644.7	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 H4 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3129000000-b72860b3009661f3d85f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H4 GC-MS (2 TMS) - 70eV, Positive	splash10-000l-4010290000-33ddb1feb467058ddd39	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H4 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heliocide H4 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 H4 10V, Positive-QTOF	splash10-03di-0109700000-7566c61b5b54f7989a45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 20V, Positive-QTOF	splash10-0a4i-1398100000-446c359c23e095dc86c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 40V, Positive-QTOF	splash10-0ugi-9415000000-f6b0428d74b882d7951f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 10V, Negative-QTOF	splash10-0a4i-0001900000-30dbc076532d845294d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 20V, Negative-QTOF	splash10-0a4i-0116900000-b68a3413c9fa9897a338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 40V, Negative-QTOF	splash10-052f-6159000000-b9741ba735d42f6443ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 10V, Negative-QTOF	splash10-0a4i-0000900000-db39b11405f8785914dc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 20V, Negative-QTOF	splash10-0a4i-0006900000-995bdcd2e16d0e239909	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 40V, Negative-QTOF	splash10-0ap0-1129100000-bfb0bb5836105629bc39	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 10V, Positive-QTOF	splash10-03di-0005900000-1b08993979f7711c9560	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 20V, Positive-QTOF	splash10-000f-0029000000-544471d5aa409206b791	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heliocide H4 40V, Positive-QTOF	splash10-056r-4349000000-47f12e1e678fcdf4603f	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

FDB013965

KNApSAcK ID

C00000500

Chemspider ID

35013897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25203493

PDB ID

Not Available

ChEBI ID

176027

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 H4 (HMDB0035298)

MOL for HMDB0035298 (Heliocide H4)

3D MOL for HMDB0035298 (Heliocide H4)

3D SDF for HMDB0035298 (Heliocide H4)

3D-SDF for HMDB0035298 (Heliocide H4)

PDB for HMDB0035298 (Heliocide H4)

3D PDB for HMDB0035298 (Heliocide H4)

SMILES for HMDB0035298 (Heliocide H4)

INCHI for HMDB0035298 (Heliocide H4)

Structure for HMDB0035298 (Heliocide H4)

3D Structure for HMDB0035298 (Heliocide H4)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra