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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:52:28 UTC

Update Date

2021-09-26 23:17:45 UTC

HMDB ID

HMDB0259909

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-

Description

Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-, also known as sodium 1,6,9,14-tetrahydroxy-3-(2-hydroxypropyl)-7-methoxy-8,13-dioxo-5,6,8,13-tetrahydrobenzo(a)naphthacene-2-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 a significant number of articles have been published on Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- 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

  Mrv1533004251506202D          

 37 41  0  0  0  0            999 V2000
    3.6868    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    1.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    3.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8390    0.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684   -1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2721   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4979   -0.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9126   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0782    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6961    1.3278    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 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
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 29 30  1  0  0  0  0
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 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  3 37  1  0  0  0  0
 25 37  2  0  0  0  0
M  END

HMDB0259909
     RDKit          3D
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hy...
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.6827   -3.8262   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -2.9106    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3974    0.7164    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    0.9947    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.2677    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.0350    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -1.3419    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -2.5398    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -3.1500   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -2.2665    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.8965    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.7220    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    0.5042    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266    0.6072    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    0.4122   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -1.0116   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004251506202D          

 37 41  0  0  0  0            999 V2000
    3.6868    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0259909

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,9,14,28-30,32,34H,6,8H2,1-2H3,(H,35,36)

> <INCHI_KEY>
XBWMJMIOZSMYBR-UHFFFAOYSA-N

> <FORMULA>
C27H22O10

> <MOLECULAR_WEIGHT>
506.463

> <EXACT_MASS>
506.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
50.9032428336559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,11,17-tetrahydroxy-7-(2-hydroxypropyl)-13-methoxy-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4,6,8,12,16,18,20-nonaene-6-carboxylic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
4.375339385333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.921999047877552

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6184282786194797

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6110062353657906

> <JCHEM_POLAR_SURFACE_AREA>
181.82

> <JCHEM_REFRACTIVITY>
131.73469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,11,17-tetrahydroxy-7-(2-hydroxypropyl)-13-methoxy-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4,6,8,12,16,18,20-nonaene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259909
     RDKit          3D
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hy...
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.6827   -3.8262   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -2.9106    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -1.6238    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.5953    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974    0.7164    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    0.9947    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.2677    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.0350    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -1.3419    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -2.5398    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -3.1500   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -2.2665    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.8965    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.7220    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    0.5042    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266    0.6072    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    0.4122   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -1.0116   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    1.2405   -1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    1.5872    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    2.9093    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    3.9284    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    3.1214    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.4450    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.5363    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    0.2065    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    1.7974   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    2.9936   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    1.5015   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702    2.5197   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307    2.2368   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5161    0.9510   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -0.0582   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -1.3567    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.2326   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -0.8266    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -1.9834    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -4.4024   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -4.6690   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -3.3700   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    3.1321   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -3.2652    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.4991   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -2.5202    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.9627    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.5600    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -0.3424    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    1.3916    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    0.4119   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -1.0045   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -1.7407   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -1.2123   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    1.9166   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    3.9610    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    3.4738   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    3.5263   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379    3.0396   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5848    0.7731   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0061   -1.6428   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
  9  3  1  0
 26 13  1  0
 35 29  1  0
 36  4  1  0
 26  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 25 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.882   6.109   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.772   5.041   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.142   3.546   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.622   3.119   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.732   4.187   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.362   5.682   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.211   3.760   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.581   2.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.061   1.838   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.431   0.343   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.910  -0.084   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.020   0.984   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.650   2.478   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.499   0.556   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.321  -0.725   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.691  -2.220   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.581  -3.288   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.170  -2.647   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.841  -0.298   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.732  -1.366   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.471   1.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.992   1.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.882   0.556   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.252  -0.938   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.403   0.984   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.293  -0.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.663  -1.579   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.964   2.265   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.594   3.760   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.553   2.906   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.183   4.401   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.033   2.478   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   28   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    3   25                                                  
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0259909
HETATM    1  C1  UNL     1      -2.683  -3.826  -0.410  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.467  -2.911   0.606  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.949  -1.624   0.487  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.829  -0.595   0.285  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.397   0.716   0.157  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.026   0.995   0.237  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.667   2.268   0.112  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.138  -0.035   0.440  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.602  -1.342   0.564  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.245  -2.540   0.733  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.324  -3.150  -0.544  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.607  -2.267   1.165  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.082  -0.897   0.911  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.443  -0.722   1.023  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.056   0.504   0.856  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.527   0.607   0.885  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.187   0.412  -0.460  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.861  -1.012  -0.977  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.770   1.241  -1.459  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.264   1.587   0.569  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.836   2.909   0.466  1.00  0.00           C  
HETATM   22  O5  UNL     1       3.166   3.928   0.268  1.00  0.00           O  
HETATM   23  O6  UNL     1       5.194   3.121   0.590  1.00  0.00           O  
HETATM   24  C18 UNL     1       1.855   1.445   0.441  1.00  0.00           C  
HETATM   25  O7  UNL     1       1.159   2.536   0.149  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.293   0.206   0.615  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.333   1.797  -0.058  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.980   2.994  -0.178  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.785   1.501  -0.142  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.670   2.520  -0.345  1.00  0.00           C  
HETATM   31  C23 UNL     1      -7.031   2.237  -0.424  1.00  0.00           C  
HETATM   32  C24 UNL     1      -7.516   0.951  -0.303  1.00  0.00           C  
HETATM   33  C25 UNL     1      -6.609  -0.058  -0.099  1.00  0.00           C  
HETATM   34  O9  UNL     1      -7.060  -1.357   0.026  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.246   0.233  -0.021  1.00  0.00           C  
HETATM   36  C27 UNL     1      -4.272  -0.827   0.194  1.00  0.00           C  
HETATM   37  O10 UNL     1      -4.704  -1.983   0.304  1.00  0.00           O  
HETATM   38  H1  UNL     1      -3.654  -4.402  -0.328  1.00  0.00           H  
HETATM   39  H2  UNL     1      -1.927  -4.669  -0.365  1.00  0.00           H  
HETATM   40  H3  UNL     1      -2.721  -3.370  -1.421  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.096   3.132  -0.025  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.242  -3.265   1.429  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.117  -2.499  -1.234  1.00  0.00           H  
HETATM   44  H7  UNL     1       1.734  -2.520   2.263  1.00  0.00           H  
HETATM   45  H8  UNL     1       2.357  -2.963   0.681  1.00  0.00           H  
HETATM   46  H9  UNL     1       4.104  -1.560   1.251  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.856  -0.342   1.471  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.957   1.392   1.511  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.281   0.412  -0.296  1.00  0.00           H  
HETATM   50  H13 UNL     1       4.800  -1.004  -1.245  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.101  -1.741  -0.179  1.00  0.00           H  
HETATM   52  H15 UNL     1       6.504  -1.212  -1.842  1.00  0.00           H  
HETATM   53  H16 UNL     1       6.498   1.917  -1.612  1.00  0.00           H  
HETATM   54  H17 UNL     1       5.686   3.961   0.406  1.00  0.00           H  
HETATM   55  H18 UNL     1       1.362   3.474  -0.028  1.00  0.00           H  
HETATM   56  H19 UNL     1      -5.294   3.526  -0.441  1.00  0.00           H  
HETATM   57  H20 UNL     1      -7.738   3.040  -0.586  1.00  0.00           H  
HETATM   58  H21 UNL     1      -8.585   0.773  -0.372  1.00  0.00           H  
HETATM   59  H22 UNL     1      -8.006  -1.643  -0.017  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   36
CONECT    5    6    6   27
CONECT    6    7    8
CONECT    7   41
CONECT    8    9    9   26
CONECT    9   10
CONECT   10   11   12   42
CONECT   11   43
CONECT   12   13   44   45
CONECT   13   14   14   26
CONECT   14   15   46
CONECT   15   16   20   20
CONECT   16   17   47   48
CONECT   17   18   19   49
CONECT   18   50   51   52
CONECT   19   53
CONECT   20   21   24
CONECT   21   22   22   23
CONECT   23   54
CONECT   24   25   26   26
CONECT   25   55
CONECT   27   28   28   29
CONECT   29   30   30   35
CONECT   30   31   56
CONECT   31   32   32   57
CONECT   32   33   58
CONECT   33   34   35   35
CONECT   34   59
CONECT   35   36
CONECT   36   37   37
END

HMDB0259909
     RDKit          3D
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hy...
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.6827   -3.8262   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -2.9106    0.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -1.6238    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8293   -0.5953    0.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974    0.7164    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    0.9947    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    2.2677    0.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -0.0350    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -1.3419    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -2.5398    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -3.1500   -0.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -2.2665    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -0.8965    0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.7220    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561    0.5042    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266    0.6072    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    0.4122   -0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8606   -1.0116   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701    1.2405   -1.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    1.5872    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    2.9093    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    3.9284    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937    3.1214    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.4450    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    2.5363    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    0.2065    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    1.7974   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    2.9936   -0.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    1.5015   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702    2.5197   -0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307    2.2368   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5161    0.9510   -0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6095   -0.0582   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0601   -1.3567    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.2326   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717   -0.8266    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -1.9834    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -4.4024   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -4.6690   -0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7211   -3.3700   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    3.1321   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -3.2652    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -2.4991   -1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -2.5202    2.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.9627    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.5600    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557   -0.3424    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    1.3916    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    0.4119   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997   -1.0045   -1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008   -1.7407   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5044   -1.2123   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    1.9166   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864    3.9610    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616    3.4738   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2939    3.5263   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7379    3.0396   -0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5848    0.7731   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0061   -1.6428   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  2  0
  9  3  1  0
 26 13  1  0
 35 29  1  0
 36  4  1  0
 26  8  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 23 54  1  0
 25 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
 34 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sodium 1,6,9,14-tetrahydroxy-3-(2-hydroxypropyl)-7-methoxy-8,13-dioxo-5,6,8,13-tetrahydrobenzo(a)naphthacene-2-carboxylate	HMDB

Chemical Formula

C₂₇H₂₂O₁₀

Average Molecular Weight

506.463

Monoisotopic Molecular Weight

506.121296908

IUPAC Name

2,5,11,17-tetrahydroxy-7-(2-hydroxypropyl)-13-methoxy-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4,6,8,12,16,18,20-nonaene-6-carboxylic acid

Traditional Name

2,5,11,17-tetrahydroxy-7-(2-hydroxypropyl)-13-methoxy-15,22-dioxopentacyclo[12.8.0.0³,¹².0⁴,⁹.0¹⁶,²¹]docosa-1(14),2,4,6,8,12,16,18,20-nonaene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O

InChI Identifier

InChI=1S/C27H22O10/c1-9(28)6-10-7-11-8-14(30)18-19(15(11)23(32)16(10)27(35)36)25(34)20-21(26(18)37-2)24(33)17-12(22(20)31)4-3-5-13(17)29/h3-5,7,9,14,28-30,32,34H,6,8H2,1-2H3,(H,35,36)

InChI Key

XBWMJMIOZSMYBR-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
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Phenanthrene
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
1-naphthol
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
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	1.67	ALOGPS
logP	4.38	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.73 m³·mol⁻¹	ChemAxon
Polarizability	50.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	218.904	32859911
AllCCS	[M+H-H2O]+	216.904	32859911
AllCCS	[M+Na]+	221.254	32859911
AllCCS	[M+NH4]+	220.733	32859911
AllCCS	[M-H]-	220.065	32859911
AllCCS	[M+Na-2H]-	221.102	32859911
AllCCS	[M+HCOO]-	222.401	32859911
DeepCCS	[M+H]+	206.208	30932474
DeepCCS	[M-H]-	203.813	30932474
DeepCCS	[M-2H]-	236.696	30932474
DeepCCS	[M+Na]+	212.121	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-	COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O	6070.8	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-	COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O	3136.9	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-	COC1=C2C(O)CC3=CC(CC(C)O)=C(C(O)=O)C(O)=C3C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O	4641.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4043.4	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4328.9	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	5288.1	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #1	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	3954.9	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #1	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4328.8	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #1	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	5016.1	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	3989.6	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	4327.9	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	4985.8	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #12	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4022.9	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #12	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4320.8	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,4TMS,isomer #12	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4931.9	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #1	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	3950.7	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #1	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	4311.3	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #1	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	4744.3	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #2	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	3992.7	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #2	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4312.6	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #2	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O[Si](C)(C)C)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O)=C12	4701.4	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #6	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	4009.7	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #6	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	4300.5	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,5TMS,isomer #6	COC1=C2C(=O)C3=C(O[Si](C)(C)C)C=CC=C3C(=O)C2=C(O[Si](C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C)=C(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	4686.6	Standard polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TBDMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12	4651.7	Semi standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TBDMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12	4842.9	Standard non polar	33892256
Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-,3TBDMS,isomer #11	COC1=C2C(=O)C3=C(O)C=CC=C3C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C2=C1C(O)CC1=CC(CC(C)O[Si](C)(C)C(C)(C)C)=C(C(=O)O[Si](C)(C)C(C)(C)C)C(O)=C12	5360.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	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

117396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133026

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 Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy- (HMDB0259909)

MOL for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

3D MOL for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

3D SDF for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

3D-SDF for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

PDB for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

3D PDB for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

SMILES for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

INCHI for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

Structure for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

3D Structure for HMDB0259909 (Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-8,13-dioxo-3-(2-hydroxypropyl)-7-methoxy-1,6,9,14-tetrahydroxy-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra