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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:39:57 UTC

Update Date

2021-09-26 22:54:10 UTC

HMDB ID

HMDB0245606

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

Description

Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl (1r,2r)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 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

  Mrv1533004261500242D          

 30 33  0  0  0  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    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
    1.8612   -4.4877    0.0000 O   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
    2.8579   -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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0245606
     RDKit          3D
Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetrac...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.6345   -0.8453   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -0.0020    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.1931   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.5594   -0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    0.1241   -1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4203   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.1496   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.2030    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.0395    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.3656    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.4293   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.1762   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2317   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.7727   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.8546   -2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.0306    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.3588   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -1.4209   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   -1.6045    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -1.5386    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -1.2168    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.1403    3.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.9658    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.6244    1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -0.5539    3.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.5504    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    2.0083    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    2.5377   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    2.7748    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    4.1947    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -0.3524   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -0.8433    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -1.8814   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    1.0365    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.3115    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -2.0497    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.7735   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.9584   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.1571   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.4929   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.0044    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.4343   -3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -1.6595   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -1.8604    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -1.7404    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901   -1.3237    4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.1823    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    4.4855    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    4.6386    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    4.5493    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26  3  1  0
 12  7  1  0
 23 16  1  0
 24 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 13 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 26 47  1  0
 30 48  1  0
 30 49  1  0
 30 50  1  0
M  END

  Mrv1533004261500242D          

 30 33  0  0  0  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    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
    1.8612   -4.4877    0.0000 O   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
    2.8579   -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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245606

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1(O)CCC2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-3-22(29)7-6-9-10(17(22)21(28)30-2)8-11-14(18(9)25)20(27)16-13(24)5-4-12(23)15(16)19(11)26/h4-5,8,17,23-25,29H,3,6-7H2,1-2H3

> <INCHI_KEY>
IJRICRPCKTYENC-UHFFFAOYSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.394

> <EXACT_MASS>
412.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74628913073026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
4.351190881333332

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.744307468851224

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.114234766885668

> <JCHEM_PKA_STRONGEST_BASIC>
-3.172000302460229

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
106.26259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245606
     RDKit          3D
Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetrac...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.6345   -0.8453   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -0.0020    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.1931   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.5594   -0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    0.1241   -1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4203   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.1496   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.2030    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.0395    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.3656    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.4293   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.1762   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2317   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.7727   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.8546   -2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.0306    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.3588   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -1.4209   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   -1.6045    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -1.5386    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -1.2168    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.1403    3.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.9658    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.6244    1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -0.5539    3.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.5504    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    2.0083    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    2.5377   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    2.7748    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    4.1947    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -0.3524   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -0.8433    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -1.8814   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    1.0365    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.3115    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -2.0497    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.7735   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.9584   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.1571   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.4929   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.0044    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.4343   -3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -1.6595   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -1.8604    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -1.7404    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901   -1.3237    4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.1823    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    4.4855    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    4.6386    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    4.5493    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26  3  1  0
 12  7  1  0
 23 16  1  0
 24 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 13 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 26 47  1  0
 30 48  1  0
 30 49  1  0
 30 50  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       1.958  -5.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.484  -6.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.474  -8.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   26                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   10   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    7   26                                                  
CONECT   26   25    3   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0245606
HETATM    1  C1  UNL     1      -5.635  -0.845  -0.586  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.605  -0.002   0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.226  -0.193  -0.378  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.880  -1.559  -0.216  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.015   0.124  -1.813  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.601   0.420  -2.199  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.590   0.150  -1.181  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.857   0.203   0.152  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.061  -0.039   1.124  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.364  -0.366   0.745  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.672  -0.429  -0.606  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.714  -0.176  -1.598  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.988  -0.232  -2.930  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.042  -0.773  -0.964  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.416  -0.855  -2.155  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.016  -1.031   0.103  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.325  -1.359  -0.231  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.627  -1.421  -1.588  1.00  0.00           O  
HETATM   19  C15 UNL     1       6.254  -1.605   0.745  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.938  -1.539   2.079  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.654  -1.217   2.424  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.296  -1.140   3.756  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.704  -0.966   1.443  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.341  -0.624   1.809  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.013  -0.554   3.009  1.00  0.00           O  
HETATM   26  C20 UNL     1      -2.259   0.550   0.533  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.447   2.008   0.527  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.263   2.538  -0.233  1.00  0.00           O  
HETATM   29  O8  UNL     1      -1.704   2.775   1.378  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.816   4.195   1.444  1.00  0.00           C  
HETATM   31  H1  UNL     1      -5.954  -0.352  -1.549  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.548  -0.843   0.047  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.326  -1.881  -0.727  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.983   1.037   0.091  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.661  -0.312   1.210  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.556  -2.050   0.285  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.350  -0.773  -2.405  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.645   0.958  -2.189  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.313  -0.157  -3.127  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.470   1.493  -2.513  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.157   0.004   2.182  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.807  -0.434  -3.383  1.00  0.00           H  
HETATM   43  H13 UNL     1       6.578  -1.659  -1.837  1.00  0.00           H  
HETATM   44  H14 UNL     1       7.274  -1.860   0.488  1.00  0.00           H  
HETATM   45  H15 UNL     1       6.703  -1.740   2.831  1.00  0.00           H  
HETATM   46  H16 UNL     1       4.990  -1.324   4.466  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.449   0.182   1.561  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.758   4.485   1.945  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.941   4.639   1.961  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.764   4.549   0.395  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4    5   26
CONECT    4   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8    8   12
CONECT    8    9   26
CONECT    9   10   10   41
CONECT   10   11   24
CONECT   11   12   12   14
CONECT   12   13
CONECT   13   42
CONECT   14   15   15   16
CONECT   16   17   17   23
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   20   44
CONECT   20   21   45
CONECT   21   22   23   23
CONECT   22   46
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   47
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   48   49   50
END

HMDB0245606
     RDKit          3D
Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetrac...
 50 53  0  0  0  0  0  0  0  0999 V2000
   -5.6345   -0.8453   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -0.0020    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264   -0.1931   -0.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -1.5594   -0.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154    0.1241   -1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    0.4203   -2.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    0.1496   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.2030    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.0395    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -0.3656    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.4293   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -0.1762   -1.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.2317   -2.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.7727   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -0.8546   -2.1550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0158   -1.0306    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251   -1.3588   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6268   -1.4209   -1.5880 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2539   -1.6045    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -1.5386    2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536   -1.2168    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.1403    3.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.9658    1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -0.6244    1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -0.5539    3.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    0.5504    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    2.0083    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    2.5377   -0.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    2.7748    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    4.1947    1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -0.3524   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5478   -0.8433    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3263   -1.8814   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    1.0365    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -0.3115    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5563   -2.0497    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.7735   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    0.9584   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -0.1571   -3.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    1.4929   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    0.0044    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.4343   -3.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779   -1.6595   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742   -1.8604    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025   -1.7404    2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901   -1.3237    4.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4495    0.1823    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583    4.4855    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412    4.6386    1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    4.5493    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26  3  1  0
 12  7  1  0
 23 16  1  0
 24 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  9 41  1  0
 13 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 26 47  1  0
 30 48  1  0
 30 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid	Generator
Methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	HMDB

Chemical Formula

C₂₂H₂₀O₈

Average Molecular Weight

412.394

Monoisotopic Molecular Weight

412.115817604

IUPAC Name

methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1(O)CCC2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C22H20O8/c1-3-22(29)7-6-9-10(17(22)21(28)30-2)8-11-14(18(9)25)20(27)16-13(24)5-4-12(23)15(16)19(11)26/h4-5,8,17,23-25,29H,3,6-7H2,1-2H3

InChI Key

IJRICRPCKTYENC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
1,4-anthraquinone
9,10-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Methyl ester
Tertiary alcohol
Vinylogous acid
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.81	ALOGPS
logP	4.35	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	106.26 m³·mol⁻¹	ChemAxon
Polarizability	41.75 Å³	ChemAxon
Number of Rings	4	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+H]+	194.166	30932474
DeepCCS	[M-H]-	191.77	30932474
DeepCCS	[M-2H]-	225.13	30932474
DeepCCS	[M+Na]+	200.225	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	199.4	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	199.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate	CCC1(O)CCC2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O	4829.0	Standard polar	33892256
Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate	CCC1(O)CCC2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O	2784.7	Standard non polar	33892256
Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate	CCC1(O)CCC2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=C(O)C=CC(O)=C1C3=O	3612.6	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 - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-2039000000-e45fdd4ee7cfeb1c5c6d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate GC-MS (TBDMS_2_4) - 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 - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 10V, Positive-QTOF	splash10-03dj-0009800000-047cd558a4b9e639a173	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 20V, Positive-QTOF	splash10-0iki-0029200000-e8167eefa1b6e212051e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 40V, Positive-QTOF	splash10-001i-0195100000-f83c318ca4e16b9a6421	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 10V, Negative-QTOF	splash10-03di-0000900000-56d785ffdf224cb94ec0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 20V, Negative-QTOF	splash10-029f-0009100000-3510045a91b1f90c3586	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate 40V, Negative-QTOF	splash10-015i-1069000000-2b1fbc7087f7d5b81ec4	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

64884201

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15559457

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 Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate (HMDB0245606)

MOL for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

3D MOL for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

3D SDF for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

3D-SDF for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

PDB for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

3D PDB for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

SMILES for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

INCHI for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

Structure for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

3D Structure for HMDB0245606 (Methyl (1R,2R)-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra