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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:42:43 UTC

Update Date

2021-09-26 22:57:29 UTC

HMDB ID

HMDB0247666

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-

Description

9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9,10-anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 h-furo(3,2-c)pyran-4-yl)oxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241508362D          

 29 33  0  0  0  0            999 V2000
    0.7145   -2.8875    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   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END

HMDB0247666
     RDKit          3D
9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo...
 47 51  0  0  0  0  0  0  0  0999 V2000
    6.8059    0.4591    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    0.4078    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    1.5259    1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.4949    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    2.6620    1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.3140    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.7939    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.7419    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -2.0400    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -3.0041    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -2.0946    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -3.2873   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -4.4429   -0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -3.3303   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.2354   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.0107   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.0060   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.0119    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.7012    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.0641    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    1.0684   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434    2.0860   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    2.5101   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    1.7500   -3.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.1345   -2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.3404   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -0.9847    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.2629    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.2761    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    0.1868    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    1.4917    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -0.2766    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    2.4471    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    2.9752    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -1.6266    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -4.6092   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -4.3005   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -2.3114   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    2.0285    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -0.6850   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -0.4441    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.5878   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    1.5325    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    2.9629   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.9681   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    2.3551   -3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.6203   -2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 16 27  2  0
 27 28  1  0
 28 29  2  0
  8  2  1  0
 27 11  1  0
 28  6  1  0
 26 18  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END


  Mrv1533004241508362D          

 29 33  0  0  0  0            999 V2000
    0.7145   -2.8875    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   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222   -1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247666

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(OC4OCCC5OCC=C45)C=CC(O)=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O7/c1-10-8-12-17(14(24)9-10)21(26)19-16(3-2-13(23)18(19)20(12)25)29-22-11-4-6-27-15(11)5-7-28-22/h2-4,8-9,15,22-24H,5-7H2,1H3

> <INCHI_KEY>
TUSQXSZBOGDCBU-UHFFFAOYSA-N

> <FORMULA>
C22H18O7

> <MOLECULAR_WEIGHT>
394.379

> <EXACT_MASS>
394.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78786896451232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{2H,4H,6H,7H,7aH-furo[3,2-c]pyran-4-yloxy}-1,5-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.155837331333333

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.794964908167238

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.114201392885688

> <JCHEM_PKA_STRONGEST_BASIC>
-3.933336098401567

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
104.1224

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{2H,4H,6H,7H,7aH-furo[3,2-c]pyran-4-yloxy}-1,5-dihydroxy-3-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247666
     RDKit          3D
9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo...
 47 51  0  0  0  0  0  0  0  0999 V2000
    6.8059    0.4591    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    0.4078    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    1.5259    1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.4949    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    2.6620    1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.3140    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.7939    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.7419    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -2.0400    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -3.0041    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -2.0946    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -3.2873   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -4.4429   -0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -3.3303   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.2354   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.0107   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.0060   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.0119    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.7012    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.0641    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    1.0684   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434    2.0860   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    2.5101   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    1.7500   -3.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.1345   -2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.3404   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -0.9847    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.2629    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.2761    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    0.1868    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    1.4917    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -0.2766    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    2.4471    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    2.9752    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -1.6266    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -4.6092   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -4.3005   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -2.3114   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    2.0285    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -0.6850   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -0.4441    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.5878   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    1.5325    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    2.9629   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.9681   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    2.3551   -3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.6203   -2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 16 27  2  0
 27 28  1  0
 28 29  2  0
  8  2  1  0
 27 11  1  0
 28  6  1  0
 26 18  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.481  -1.030   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.855  -2.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.323  -2.276   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   28                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   16                                                  
CONECT   21   10   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    9   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    6   29                                                  
CONECT   29   28    2                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0247666
HETATM    1  C1  UNL     1       6.806   0.459   1.964  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.340   0.408   1.621  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.557   1.526   1.747  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.189   1.495   1.431  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.516   2.662   1.595  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.619   0.314   0.984  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.413  -0.794   0.863  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.767  -0.742   1.181  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.800  -2.040   0.390  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.575  -3.004   0.303  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.378  -2.095   0.056  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.841  -3.287  -0.385  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.563  -4.443  -0.535  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.536  -3.330  -0.704  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.309  -2.235  -0.582  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.777  -1.011  -0.134  1.00  0.00           C  
HETATM   17  O4  UNL     1      -1.576  -0.006  -0.042  1.00  0.00           O  
HETATM   18  C14 UNL     1      -2.373   1.012   0.054  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.413   0.701   1.005  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.442   0.064   0.350  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.392   1.068  -0.311  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.443   2.086  -0.969  1.00  0.00           C  
HETATM   23  O6  UNL     1      -4.898   2.510  -2.192  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.277   1.750  -3.156  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.075   1.134  -2.479  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.183   1.340  -1.185  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.579  -0.985   0.176  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.193   0.263   0.650  1.00  0.00           C  
HETATM   29  O7  UNL     1       0.476   1.276   0.763  1.00  0.00           O  
HETATM   30  H1  UNL     1       7.431   0.187   1.074  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.083   1.492   2.227  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.068  -0.277   2.745  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.022   2.447   2.100  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.619   2.975   1.478  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.363  -1.627   1.076  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.489  -4.609  -0.373  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.908  -4.300  -1.048  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.374  -2.311  -0.840  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.995   2.029   0.367  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.144  -0.685  -0.383  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.061  -0.444   1.128  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.951   0.588  -1.140  1.00  0.00           H  
HETATM   43  H14 UNL     1      -6.072   1.532   0.400  1.00  0.00           H  
HETATM   44  H15 UNL     1      -4.323   2.963  -0.293  1.00  0.00           H  
HETATM   45  H16 UNL     1      -4.992   0.968  -3.488  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.898   2.355  -3.998  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.273   0.620  -2.964  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    8
CONECT    3    4   33
CONECT    4    5    6    6
CONECT    5   34
CONECT    6    7   28
CONECT    7    8    8    9
CONECT    8   35
CONECT    9   10   10   11
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   13   36
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   16   17   27   27
CONECT   17   18
CONECT   18   19   26   39
CONECT   19   20
CONECT   20   21   40   41
CONECT   21   22   42   43
CONECT   22   23   26   44
CONECT   23   24
CONECT   24   25   45   46
CONECT   25   26   26   47
CONECT   27   28
CONECT   28   29   29
END

HMDB0247666
     RDKit          3D
9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo...
 47 51  0  0  0  0  0  0  0  0999 V2000
    6.8059    0.4591    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3405    0.4078    1.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    1.5259    1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893    1.4949    1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    2.6620    1.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.3140    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.7939    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -0.7419    1.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -2.0400    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -3.0041    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -2.0946    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -3.2873   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -4.4429   -0.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -3.3303   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086   -2.2354   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771   -1.0107   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -0.0060   -0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    1.0119    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130    0.7012    1.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4417    0.0641    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918    1.0684   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434    2.0860   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    2.5101   -2.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2769    1.7500   -3.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.1345   -2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    1.3404   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -0.9847    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.2629    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.2761    0.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    0.1868    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0830    1.4917    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678   -0.2766    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    2.4471    2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6191    2.9752    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -1.6266    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -4.6092   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080   -4.3005   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739   -2.3114   -0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952    2.0285    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -0.6850   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614   -0.4441    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.5878   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721    1.5325    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235    2.9629   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    0.9681   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8978    2.3551   -3.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.6203   -2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 16 27  2  0
 27 28  1  0
 28 29  2  0
  8  2  1  0
 27 11  1  0
 28  6  1  0
 26 18  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₁₈O₇

Average Molecular Weight

394.379

Monoisotopic Molecular Weight

394.10525292

IUPAC Name

8-{2H,4H,6H,7H,7aH-furo[3,2-c]pyran-4-yloxy}-1,5-dihydroxy-3-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

8-{2H,4H,6H,7H,7aH-furo[3,2-c]pyran-4-yloxy}-1,5-dihydroxy-3-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(OC4OCCC5OCC=C45)C=CC(O)=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C22H18O7/c1-10-8-12-17(14(24)9-10)21(26)19-16(3-2-13(23)18(19)20(12)25)29-22-11-4-6-27-15(11)5-7-28-22/h2-4,8-9,15,22-24H,5-7H2,1H3

InChI Key

TUSQXSZBOGDCBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Dihydrofuran
Vinylogous acid
Ketone
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.09	ALOGPS
logP	4.16	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.12 m³·mol⁻¹	ChemAxon
Polarizability	39.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DeepCCS	[M-2H]-	230.592	30932474
DeepCCS	[M+Na]+	205.82	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.4	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-	CC1=CC(O)=C2C(=O)C3=C(OC4OCCC5OCC=C45)C=CC(O)=C3C(=O)C2=C1	4778.4	Standard polar	33892256
9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-	CC1=CC(O)=C2C(=O)C3=C(OC4OCCC5OCC=C45)C=CC(O)=C3C(=O)C2=C1	3241.4	Standard non polar	33892256
9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-	CC1=CC(O)=C2C(=O)C3=C(OC4OCCC5OCC=C45)C=CC(O)=C3C(=O)C2=C1	3513.9	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 - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-9128000000-9dae3878deba2283a110	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- 10V, Positive-QTOF	splash10-006t-0189000000-3922e2e5885e192b6a00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- 20V, Positive-QTOF	splash10-0092-0169000000-eb01f8dae8879eb4af7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- 40V, Positive-QTOF	splash10-00l2-9456000000-b65458f6f2528543a4bf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- 10V, Negative-QTOF	splash10-014l-0097000000-be5a4da403c5cacb9e93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- 20V, Negative-QTOF	splash10-014l-0297000000-489ace8892d3c8312f98	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- 40V, Negative-QTOF	splash10-0gb9-2193000000-9a06de8e4a483c738fde	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

129161

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146437

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)- (HMDB0247666)

MOL for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

3D MOL for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

3D SDF for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

3D-SDF for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

PDB for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

3D PDB for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

SMILES for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

INCHI for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

Structure for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

3D Structure for HMDB0247666 (9,10-Anthracenedione, 1,5-dihydroxy-3-methyl-8-((2,6,7,7a-tetrahydro-4 H-furo(3,2-c)pyran-4-yl)oxy)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra