NP-MRD: Showing NP-Card for 6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid (NP0010201)

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Record Information

Version

2.0

Created at

2021-01-05 19:48:12 UTC

Updated at

2021-07-15 17:05:26 UTC

NP-MRD ID

NP0010201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid

Provided By

NPAtlas

Description

6-(2,4-Dihydroxy-5-methylphenyl)-6-oxohexanoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid is found in Trichoderma sp. 6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid was first documented in 2011 (PMID: 21772303). Based on a literature review very few articles have been published on 6-(2,4-dihydroxy-5-methylphenyl)-6-oxohexanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106563D          

 34 34  0  0  0  0            999 V2000
   -4.1384   -0.4108    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -0.2168    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.2562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.4258   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.9399    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.2002    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.1330   -1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5358    1.5884   -0.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1730    0.5773    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3593   -0.7185   -0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0379   -1.6947    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.8424    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.3453    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    0.1027   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2436   -2.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3852   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.5461   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -1.0310   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -1.4747    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1612    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.2164    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5031    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.8820   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.1787   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.5597    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.8813   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.3239    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.9353    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -1.1531   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.5212   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.0015    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.3482   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6303   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -1.1631    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.1384   -0.4108    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -0.2168    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.2562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.4258   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.9399    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.2002    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.1330   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.5884   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.5773    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -0.7185   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.6947    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.8424    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.3453    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    0.1027   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2436   -2.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3852   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.5461   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -1.0310   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -1.4747    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1612    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.2164    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5031    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.8820   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.1787   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.5597    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.8813   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.3239    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.9353    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -1.1531   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.5212   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.0015    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.3482   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6303   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -1.1631    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
M  END


  Mrv1652306242106563D          

 34 34  0  0  0  0            999 V2000
   -4.1384   -0.4108    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -0.2168    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.2562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.4258   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.9399    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.2002    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.1330   -1.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5358    1.5884   -0.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1730    0.5773    0.3504 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3593   -0.7185   -0.4248 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0379   -1.6947    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.8424    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.3453    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    0.1027   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2436   -2.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3852   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.5461   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -1.0310   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -1.4747    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1612    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.2164    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5031    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.8820   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.1787   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.5597    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.8813   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.3239    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.9353    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -1.1531   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.5212   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.0015    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.3482   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6303   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -1.1631    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010201

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C1=C(O[H])C([H])=C(O[H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O5/c1-8-6-9(12(16)7-11(8)15)10(14)4-2-3-5-13(17)18/h6-7,15-16H,2-5H2,1H3,(H,17,18)

> <INCHI_KEY>
WVGFTSOTAZZBDY-UHFFFAOYSA-N

> <FORMULA>
C13H16O5

> <MOLECULAR_WEIGHT>
252.266

> <EXACT_MASS>
252.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.812983635654383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,4-dihydroxy-5-methylphenyl)-6-oxohexanoic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
2.8011841576666665

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.181617659110191

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6971730745816846

> <JCHEM_PKA_STRONGEST_BASIC>
-4.859144015366913

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
65.55910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,4-dihydroxy-5-methylphenyl)-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.1384   -0.4108    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -0.2168    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.2562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.4258   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.9399    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.2002    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.1330   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.5884   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.5773    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -0.7185   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.6947    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.8424    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.3453    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    0.1027   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2436   -2.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3852   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.5461   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -1.0310   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -1.4747    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1612    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.2164    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5031    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.8820   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.1787   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.5597    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.8813   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.3239    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.9353    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -1.1531   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.5212   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.0015    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.3482   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6303   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -1.1631    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.138  -0.411   1.944  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.209  -0.217   0.804  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.937   0.256   0.932  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.101   0.426  -0.142  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.262   0.940   0.076  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.566   1.200   1.279  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.195   1.133  -1.033  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.536   1.588  -0.542  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.173   0.577   0.350  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.359  -0.719  -0.425  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.038  -1.695   0.502  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.283  -2.842   0.047  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.378  -1.345   1.797  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.567   0.103  -1.416  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.811   0.244  -2.494  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.886  -0.385  -1.527  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.699  -0.546  -0.452  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.998  -1.031  -0.601  0.00  0.00           O+0
HETATM   19  H   UNK     0      -4.462  -1.475   2.038  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.615  -0.161   2.883  0.00  0.00           H+0
HETATM   21  H   UNK     0      -5.054   0.216   1.855  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.591   0.503   1.939  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.790   1.882  -1.783  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.373   0.179  -1.586  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.366   2.560   0.023  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.195   1.881  -1.393  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.598   0.324   1.258  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.167   0.935   0.740  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.345  -1.153  -0.561  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.920  -0.521  -1.331  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.654  -1.002   2.416  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.280   0.348  -3.207  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.223  -0.630  -2.547  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.625  -1.163   0.156  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   17                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   23   24                                             
CONECT    8    7    9   25   26                                             
CONECT    9    8   10   27   28                                             
CONECT   10    9   11   29   30                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   31                                                       
CONECT   14    4   15   16                                                  
CONECT   15   14   32                                                       
CONECT   16   14   17   33                                                  
CONECT   17   16   18    2                                                  
CONECT   18   17   34                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    3                                                            
CONECT   23    7                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    9                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   10                                                            
CONECT   31   13                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   18                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

RDKit          3D

34 34  0  0  0  0  0  0  0  0999 V2000
   -4.1384   -0.4108    1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -0.2168    0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9370    0.2562    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005    0.4258   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    0.9399    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660    1.2002    1.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.1330   -1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.5884   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730    0.5773    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -0.7185   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379   -1.6947    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.8424    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -1.3453    1.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5670    0.1027   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2436   -2.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3852   -1.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.5461   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9981   -1.0310   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -1.4747    2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -0.1612    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    0.2164    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911    0.5031    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    1.8820   -1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    0.1787   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663    2.5597    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    1.8813   -1.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.3239    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669    0.9353    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -1.1531   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.5212   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.0015    2.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.3482   -3.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -0.6303   -2.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -1.1631    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  4 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 18 34  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-(2,4-Dihydroxy-5-methylphenyl)-6-oxohexanoate	Generator
6-(2,4-Dihydroxyl-5-methylphenyl)-6-oxohexanoic acid	MeSH

Chemical Formula

C₁₃H₁₆O₅

Average Mass

252.2660 Da

Monoisotopic Mass

252.09977 Da

IUPAC Name

6-(2,4-dihydroxy-5-methylphenyl)-6-oxohexanoic acid

Traditional Name

6-(2,4-dihydroxy-5-methylphenyl)-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C(O)C=C(O)C(=C1)C(=O)CCCCC(O)=O

InChI Identifier

InChI=1S/C13H16O5/c1-8-6-9(12(16)7-11(8)15)10(14)4-2-3-5-13(17)18/h6-7,15-16H,2-5H2,1H3,(H,17,18)

InChI Key

WVGFTSOTAZZBDY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichoderma sp.	NPAtlas	21772303

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Medium-chain keto acid
Benzoyl
Aryl alkyl ketone
Resorcinol
P-cresol
O-cresol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	1.89	ALOGPS
logP	2.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	65.56 m³·mol⁻¹	ChemAxon
Polarizability	25.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA003733

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54576570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma L, Liu W, Huang Y, Rong X: Two acid sorbicillin analogues from saline lands-derived fungus Trichoderma sp. J Antibiot (Tokyo). 2011 Sep;64(9):645-7. doi: 10.1038/ja.2011.54. Epub 2011 Jul 20. [PubMed:21772303 ]

Showing NP-Card for 6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid (NP0010201)

MOL for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

3D MOL for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

3D SDF for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

3D-SDF for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

PDB for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

3D PDB for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

SMILES for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

INCHI for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

Structure for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)

3D Structure for NP0010201 (6-(2,4-dihydroxyl-5-methylphenyl)-6-oxohexanoic acid)