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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:58:20 UTC

Update Date

2022-03-07 02:56:58 UTC

HMDB ID

HMDB0041302

Secondary Accession Numbers

HMDB41302

Metabolite Identification

Common Name

(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one

Description

(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one has been detected, but not quantified in, fats and oils and herbs and spices. This could make (R)-3,4-dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one.

Structure

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

  Mrv0541 05061312332D          

 25 26  0  0  0  0            999 V2000
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
M  END

HMDB0041302
     RDKit          3D
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one
 59 60  0  0  0  0  0  0  0  0999 V2000
    6.9518    0.7576    2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -0.1102    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.6068    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.2624   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    0.4417   -2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.7063   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.5676   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -0.2518   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.4617   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.8420   -1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.1273   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.1172   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.0031   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -1.3125    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -0.5078    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -0.0288    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    0.1813    3.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009    0.6560    3.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    0.9237    2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    0.7105    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3766    0.9923    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800    0.2309    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -0.0357   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412    0.1913   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -0.5500   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.5569    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    1.8208    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    0.5722    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -1.0564    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529   -0.3172    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    0.7205    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.5767   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.2660   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134   -0.3643   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -0.1084   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    1.4242   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    1.3900   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    1.1850   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.2417   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -1.1227   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.4243    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.1984   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.4450   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.1346   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    1.5154   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.6023   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.6593   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.4319   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.8931   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.6746    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.5483   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.7773    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -2.1471    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -1.0456    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.3869    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   -0.0229    3.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    0.8104    4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7744    1.2916    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500    0.9249   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 14  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
M  END

  Mrv0541 05061312332D          

 25 26  0  0  0  0            999 V2000
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 22  2  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041302

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-17-18-14-13-16-20(23)21(18)22(24)25-19/h13-14,16,19,23H,2-12,15,17H2,1H3

> <INCHI_KEY>
GEFWCROCDVGECH-UHFFFAOYSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.5036

> <EXACT_MASS>
346.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.56669316306831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-3-tridecyl-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
7.992398699333334

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.652305827609647

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295232434026247

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
102.92759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-3-tridecyl-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041302
     RDKit          3D
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one
 59 60  0  0  0  0  0  0  0  0999 V2000
    6.9518    0.7576    2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -0.1102    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.6068    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.2624   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    0.4417   -2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.7063   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.5676   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -0.2518   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.4617   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.8420   -1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.1273   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.1172   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.0031   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -1.3125    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -0.5078    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -0.0288    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    0.1813    3.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009    0.6560    3.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    0.9237    2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    0.7105    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3766    0.9923    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800    0.2309    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -0.0357   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412    0.1913   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -0.5500   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.5569    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    1.8208    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    0.5722    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -1.0564    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529   -0.3172    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    0.7205    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.5767   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.2660   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134   -0.3643   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -0.1084   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    1.4242   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    1.3900   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    1.1850   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.2417   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -1.1227   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.4243    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.1984   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.4450   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.1346   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    1.5154   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.6023   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.6593   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.4319   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.8931   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.6746    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.5483   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.7773    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -2.1471    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -1.0456    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.3869    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   -0.0229    3.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    0.8104    4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7744    1.2916    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500    0.9249   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 14  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   15                                                       
CONECT   13   14   16                                                       
CONECT   14   13   18                                                       
CONECT   15   12   19                                                       
CONECT   16   13   20                                                       
CONECT   17   18   19                                                       
CONECT   18   14   17   21                                                  
CONECT   19   15   17   25                                                  
CONECT   20   16   21   23                                                  
CONECT   21   18   20   22                                                  
CONECT   22   21   24   25                                                  
CONECT   23   20                                                            
CONECT   24   22                                                            
CONECT   25   19   22                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0041302
HETATM    1  C1  UNL     1       6.952   0.758   2.474  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.927  -0.110   1.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.117   0.607   0.171  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.083  -0.262  -1.072  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.290   0.442  -2.128  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.855   0.706  -1.673  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.153  -0.568  -1.359  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.730  -0.252  -0.873  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.953   0.462  -1.900  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.439   0.842  -1.609  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.515  -0.127  -1.398  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.426  -1.117  -0.303  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.651  -2.003  -0.160  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.928  -1.312   0.127  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.932  -0.508   1.379  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.291  -0.029   1.683  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.645   0.181   3.012  1.00  0.00           C  
HETATM   18  C18 UNL     1      -6.901   0.656   3.317  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.803   0.924   2.335  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.443   0.710   0.998  1.00  0.00           C  
HETATM   21  O1  UNL     1      -8.377   0.992   0.056  1.00  0.00           O  
HETATM   22  C21 UNL     1      -6.180   0.231   0.666  1.00  0.00           C  
HETATM   23  C22 UNL     1      -5.767  -0.036  -0.712  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.541   0.191  -1.652  1.00  0.00           O  
HETATM   25  O3  UNL     1      -4.476  -0.550  -0.918  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.037   0.557   3.058  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.929   1.821   2.128  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.852   0.572   3.106  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.406  -1.056   1.463  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.953  -0.317   0.889  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.088   0.720   0.602  1.00  0.00           H  
HETATM   32  H7  UNL     1       6.573   1.577  -0.027  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.710  -1.266  -0.823  1.00  0.00           H  
HETATM   34  H9  UNL     1       7.113  -0.364  -1.421  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.248  -0.108  -3.078  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.763   1.424  -2.312  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.784   1.390  -0.828  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.353   1.185  -2.555  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.064  -1.242  -2.225  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.676  -1.123  -0.554  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.801   0.424   0.033  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.360  -1.198  -0.496  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.491   1.445  -2.119  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.046  -0.135  -2.863  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.384   1.515  -0.683  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.746   1.602  -2.409  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.692  -0.659  -2.400  1.00  0.00           H  
HETATM   48  H23 UNL     1      -2.510   0.432  -1.293  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.638  -1.893  -0.622  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.108  -0.675   0.637  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.761  -2.548  -1.131  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.481  -2.777   0.604  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.700  -2.147   0.307  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.478  -1.046   2.238  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.269   0.387   1.211  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.949  -0.023   3.810  1.00  0.00           H  
HETATM   57  H32 UNL     1      -7.149   0.810   4.364  1.00  0.00           H  
HETATM   58  H33 UNL     1      -8.774   1.292   2.574  1.00  0.00           H  
HETATM   59  H34 UNL     1      -8.350   0.925  -0.901  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   25   53
CONECT   15   16   54   55
CONECT   16   17   17   22
CONECT   17   18   56
CONECT   18   19   19   57
CONECT   19   20   58
CONECT   20   21   22   22
CONECT   21   59
CONECT   22   23
CONECT   23   24   24   25
END

HMDB0041302
     RDKit          3D
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one
 59 60  0  0  0  0  0  0  0  0999 V2000
    6.9518    0.7576    2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267   -0.1102    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    0.6068    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   -0.2624   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    0.4417   -2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    0.7063   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.5676   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -0.2518   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.4617   -1.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394    0.8420   -1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154   -0.1273   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263   -1.1172   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -2.0031   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277   -1.3125    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   -0.5078    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908   -0.0288    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453    0.1813    3.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9009    0.6560    3.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    0.9237    2.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4428    0.7105    0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3766    0.9923    0.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800    0.2309    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -0.0357   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5412    0.1913   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4755   -0.5500   -0.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.5569    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    1.8208    2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517    0.5722    3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -1.0564    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529   -0.3172    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    0.7205    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    1.5767   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.2660   -0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1134   -0.3643   -1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -0.1084   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    1.4242   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    1.3900   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    1.1850   -2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -1.2417   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -1.1227   -0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006    0.4243    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604   -1.1984   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    1.4450   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.1346   -2.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    1.5154   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    1.6023   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.6593   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097    0.4319   -1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.8931   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1077   -0.6746    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -2.5483   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810   -2.7773    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -2.1471    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -1.0456    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688    0.3869    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487   -0.0229    3.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    0.8104    4.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7744    1.2916    2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3500    0.9249   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 14  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 21 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₃

Average Molecular Weight

346.5036

Monoisotopic Molecular Weight

346.250794954

IUPAC Name

8-hydroxy-3-tridecyl-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

8-hydroxy-3-tridecyl-3,4-dihydro-2-benzopyran-1-one

CAS Registry Number

158627-93-1

SMILES

CCCCCCCCCCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2

InChI Identifier

InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-17-18-14-13-16-20(23)21(18)22(24)25-19/h13-14,16,19,23H,2-12,15,17H2,1H3

InChI Key

GEFWCROCDVGECH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041302)
Cell membrane (HMDB: HMDB0041302)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041302)

Source

Exogenous

Exogenous (HMDB: HMDB0041302)

Food

Food (HMDB: HMDB0041302)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0041302)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041302)

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
Water Solubility	0.00028 g/L	ALOGPS
logP	7.57	ALOGPS
logP	7.99	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	9.65	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	102.93 m³·mol⁻¹	ChemAxon
Polarizability	43.57 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	188.229	31661259
DarkChem	[M-H]-	188.302	31661259
DeepCCS	[M+H]+	189.861	30932474
DeepCCS	[M-H]-	187.152	30932474
DeepCCS	[M-2H]-	220.985	30932474
DeepCCS	[M+Na]+	197.609	30932474
AllCCS	[M+H]+	194.7	32859911
AllCCS	[M+H-H2O]+	192.0	32859911
AllCCS	[M+NH4]+	197.3	32859911
AllCCS	[M+Na]+	198.0	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	198.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one	CCCCCCCCCCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2	3873.4	Standard polar	33892256
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one	CCCCCCCCCCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2	2882.9	Standard non polar	33892256
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one	CCCCCCCCCCCCCC1CC2=C(C(=O)O1)C(O)=CC=C2	2921.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one,1TMS,isomer #1	CCCCCCCCCCCCCC1CC2=CC=CC(O[Si](C)(C)C)=C2C(=O)O1	2747.8	Semi standard non polar	33892256
(R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one,1TBDMS,isomer #1	CCCCCCCCCCCCCC1CC2=CC=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)O1	3000.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-8952000000-27fce232627d37771f09	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one GC-MS (1 TMS) - 70eV, Positive	splash10-0l6r-9525100000-24b9f2f29969b5d09440	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 10V, Positive-QTOF	splash10-0002-0019000000-7a5453489c4af1fe2236	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 20V, Positive-QTOF	splash10-00kb-1924000000-ffdb39cf09e22d47b8be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 40V, Positive-QTOF	splash10-052f-5931000000-d43b29e807ab54499bcc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 10V, Negative-QTOF	splash10-0f6t-0009000000-4dd23eb4e790e7b9445e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 20V, Negative-QTOF	splash10-0f6t-0219000000-a47e3ece71b67b5a26fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 40V, Negative-QTOF	splash10-0a4i-2921000000-384c8f6d630ae35c97c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 10V, Positive-QTOF	splash10-0002-0009000000-b0ec7826c32a93475e24	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 20V, Positive-QTOF	splash10-0002-0429000000-0e7f161d20f7a2bfab1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 40V, Positive-QTOF	splash10-0536-9120000000-438b04143c6cf6e7e2bb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 10V, Negative-QTOF	splash10-0002-0009000000-2c896c0e1ded8ee37955	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 20V, Negative-QTOF	splash10-0002-0109000000-289bc78c64b2c70c8177	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one 40V, Negative-QTOF	splash10-06w9-0910000000-889f0975611763ffb7ba	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021219

KNApSAcK ID

Not Available

Chemspider ID

28591428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71424251

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one (HMDB0041302)

MOL for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

3D MOL for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

3D SDF for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

3D-SDF for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

PDB for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

3D PDB for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

SMILES for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

INCHI for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

Structure for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

3D Structure for HMDB0041302 ((R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra