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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:57:19 UTC

Update Date

2021-09-26 23:15:17 UTC

HMDB ID

HMDB0258413

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one

Description

(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one belongs to the class of organic compounds known as phenalenones. Phenalenones are compounds containing a phenalene ring system, which carries a keto group. Based on a literature review a significant number of articles have been published on (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (9r)-4,5,6,7-tetrahydroxy-1,8,8,9-tetramethyl-9h-phenaleno[1,2-b]furan-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one 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


  Mrv1533004201501562D          

 25 28  0  0  0  0            999 V2000
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  4 20  2  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
  5 24  2  0  0  0  0
 10 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END

HMDB0258413
     RDKit          3D
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one
 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.1737    3.5014    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    2.5788    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    2.9877    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    2.0459    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    2.4041    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.6359    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -0.2657   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.2127   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -1.5766   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -2.4729   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -2.0357   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -3.3485   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.1131   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.4941   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.7854   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.6199   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.7037    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    1.1668    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    0.2324   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    1.4424    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.5110    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.9232    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.7086   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -1.9463    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.5003   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    4.5286    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    3.2074    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.5460   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    4.0327    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -0.4248   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -3.4493   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.8885   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -3.2403   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    0.2632    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    0.4511    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    2.0322    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.6648   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -1.6309    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.5950   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -2.5251    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -1.2617   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6893   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    0.4999   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 18  2  1  0
 19  6  2  0
 19 13  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 21 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END


  Mrv1533004201501562D          

 25 28  0  0  0  0            999 V2000
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  4 20  2  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
  5 24  2  0  0  0  0
 10 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258413

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC2=C(C(O)=C3C(O)=C(O)C(O)=C4C(=O)C=C(C)C2=C34)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,21-24H,1-4H3

> <INCHI_KEY>
BTQBPLOITIIODY-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.347

> <EXACT_MASS>
342.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32189112617115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,4,15-tetrahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(15),2,4,7,9(16),10(14)-hexaen-6-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.6834555096666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.093394037170155

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.497751591494602

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896542855396452

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
92.5361

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,15-tetrahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(15),2,4,7,9(16),10(14)-hexaen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258413
     RDKit          3D
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one
 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.1737    3.5014    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    2.5788    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    2.9877    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    2.0459    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    2.4041    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.6359    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -0.2657   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.2127   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -1.5766   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -2.4729   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -2.0357   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -3.3485   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.1131   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.4941   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.7854   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.6199   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.7037    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    1.1668    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    0.2324   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    1.4424    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.5110    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.9232    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.7086   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -1.9463    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.5003   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    4.5286    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    3.2074    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.5460   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    4.0327    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -0.4248   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -3.4493   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.8885   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -3.2403   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    0.2632    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    0.4511    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    2.0322    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.6648   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -1.6309    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.5950   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -2.5251    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -1.2617   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6893   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    0.4999   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 18  2  1  0
 19  6  2  0
 19 13  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 21 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       9.245   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.705   0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.799  -0.476   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.495   3.526   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.933   3.058   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    4   21                                                  
CONECT   21   20    2   22   23                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17    5   10                                                  
CONECT   25    6                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0258413
HETATM    1  C1  UNL     1      -0.174   3.501   0.622  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.979   2.579   0.423  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.229   2.988   0.457  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.322   2.046   0.256  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.531   2.404   0.282  1.00  0.00           O  
HETATM    6  C5  UNL     1       3.039   0.636   0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.065  -0.266  -0.177  1.00  0.00           C  
HETATM    8  O2  UNL     1       5.349   0.213  -0.132  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.809  -1.577  -0.402  1.00  0.00           C  
HETATM   10  O3  UNL     1       4.824  -2.473  -0.593  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.490  -2.036  -0.442  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.294  -3.348  -0.670  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.462  -1.113  -0.246  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.142  -1.494  -0.273  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.191  -2.785  -0.495  1.00  0.00           O  
HETATM   16  C11 UNL     1      -0.917  -0.620  -0.084  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.610   0.704   0.141  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.701   1.167   0.182  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.723   0.232  -0.015  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.801   1.442   0.309  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.731   0.511   0.768  1.00  0.00           C  
HETATM   22  C16 UNL     1      -4.156   0.923   0.637  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.376  -0.709  -0.058  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.990  -1.946   0.497  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.838  -0.500  -1.510  1.00  0.00           C  
HETATM   26  H1  UNL     1       0.208   4.529   0.865  1.00  0.00           H  
HETATM   27  H2  UNL     1      -0.793   3.207   1.499  1.00  0.00           H  
HETATM   28  H3  UNL     1      -0.839   3.546  -0.262  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.453   4.033   0.635  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.121  -0.425  -0.269  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.629  -3.449  -0.761  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.516  -3.888  -0.741  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.052  -3.240  -0.560  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.490   0.263   1.818  1.00  0.00           H  
HETATM   35  H10 UNL     1      -4.728   0.451   1.464  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.203   2.032   0.845  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.641   0.665  -0.303  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.978  -1.631   0.965  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.302  -2.595  -0.341  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.420  -2.525   1.205  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.265  -1.262  -2.100  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.900  -0.689  -1.637  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.492   0.500  -1.816  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   18
CONECT    3    4   29
CONECT    4    5    5    6
CONECT    6    7   19   19
CONECT    7    8    9    9
CONECT    8   30
CONECT    9   10   11
CONECT   10   31
CONECT   11   12   13   13
CONECT   12   32
CONECT   13   14   19
CONECT   14   15   16   16
CONECT   15   33
CONECT   16   17   23
CONECT   17   18   18   20
CONECT   18   19
CONECT   20   21
CONECT   21   22   23   34
CONECT   22   35   36   37
CONECT   23   24   25
CONECT   24   38   39   40
CONECT   25   41   42   43
END

HMDB0258413
     RDKit          3D
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one
 43 46  0  0  0  0  0  0  0  0999 V2000
   -0.1737    3.5014    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    2.5788    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    2.9877    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217    2.0459    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5311    2.4041    0.2824 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.6359    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654   -0.2657   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.2127   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -1.5766   -0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243   -2.4729   -0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -2.0357   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2941   -3.3485   -0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.1131   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.4941   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -2.7854   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.6199   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.7037    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    1.1668    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232    0.2324   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006    1.4424    0.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313    0.5110    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558    0.9232    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -0.7086   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898   -1.9463    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -0.5003   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    4.5286    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    3.2074    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.5460   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    4.0327    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209   -0.4248   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294   -3.4493   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.8885   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525   -3.2403   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    0.2632    1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    0.4511    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    2.0322    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6410    0.6648   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9784   -1.6309    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.5950   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -2.5251    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -1.2617   -2.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6893   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    0.4999   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 18  2  1  0
 19  6  2  0
 19 13  1  0
 23 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  8 30  1  0
 10 31  1  0
 12 32  1  0
 15 33  1  0
 21 34  1  0
 22 35  1  0
 22 36  1  0
 22 37  1  0
 24 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Weight

342.347

Monoisotopic Molecular Weight

342.1103383

IUPAC Name

2,3,4,15-tetrahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(15),2,4,7,9(16),10(14)-hexaen-6-one

Traditional Name

2,3,4,15-tetrahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(15),2,4,7,9(16),10(14)-hexaen-6-one

CAS Registry Number

Not Available

SMILES

CC1OC2=C(C(O)=C3C(O)=C(O)C(O)=C4C(=O)C=C(C)C2=C34)C1(C)C

InChI Identifier

InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,21-24H,1-4H3

InChI Key

BTQBPLOITIIODY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenalenones. Phenalenones are compounds containing a phenalene ring system, which carries a keto group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenalen-1-one
Naphthofuran
2-naphthol
1-naphthol
Naphthalene
Coumaran
Aryl ketone
Alkyl aryl ether
Vinylogous acid
Ketone
Organoheterocyclic compound
Polyol
Ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.3	ALOGPS
logP	3.68	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	92.54 m³·mol⁻¹	ChemAxon
Polarizability	35.32 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-2H]-	223.706	30932474
DeepCCS	[M+Na]+	198.693	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.8	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	183.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.42 minutes	32390414
Predicted by Siyang on May 30, 2022	20.2919 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3342.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	600.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	353.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	469.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1034.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1309.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1627.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	658.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2027.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	793.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	783.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	394.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	79.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one	CC1OC2=C(C(O)=C3C(O)=C(O)C(O)=C4C(=O)C=C(C)C2=C34)C1(C)C	4578.2	Standard polar	33892256
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one	CC1OC2=C(C(O)=C3C(O)=C(O)C(O)=C4C(=O)C=C(C)C2=C34)C1(C)C	2886.2	Standard non polar	33892256
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one	CC1OC2=C(C(O)=C3C(O)=C(O)C(O)=C4C(=O)C=C(C)C2=C34)C1(C)C	3304.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one,3TBDMS,isomer #1	CC1=CC(=O)C2=C3C1=C1OC(C)C(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3674.1	Semi standard non polar	33892256
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one,3TBDMS,isomer #1	CC1=CC(=O)C2=C3C1=C1OC(C)C(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3791.5	Standard non polar	33892256
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one,3TBDMS,isomer #1	CC1=CC(=O)C2=C3C1=C1OC(C)C(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3408.2	Standard polar	33892256
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one,4TBDMS,isomer #1	CC1=CC(=O)C2=C3C1=C1OC(C)C(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3829.1	Semi standard non polar	33892256
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one,4TBDMS,isomer #1	CC1=CC(=O)C2=C3C1=C1OC(C)C(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3958.2	Standard non polar	33892256
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one,4TBDMS,isomer #1	CC1=CC(=O)C2=C3C1=C1OC(C)C(C)(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2O[Si](C)(C)C(C)(C)C	3375.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0039000000-0adb553f4a54b505c274	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one GC-MS (TBDMS_2_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

547069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

629966

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 (9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one (HMDB0258413)

MOL for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

3D MOL for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

3D SDF for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

3D-SDF for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

PDB for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

3D PDB for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

SMILES for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

INCHI for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

Structure for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

3D Structure for HMDB0258413 ((9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra