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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 17:40:34 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031035

Secondary Accession Numbers

HMDB31035

Metabolite Identification

Common Name

5-Heneicosyl-1,3-benzenediol

Description

5-Heneicosyl-1,3-benzenediol belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. 5-Heneicosyl-1,3-benzenediol is found, on average, in the highest concentration within a few different foods, such as breakfast cereal, rye bread, and hard wheats (Triticum durum) and in a lower concentration in ryes (Secale cereale), pasta, and wheat bread. 5-Heneicosyl-1,3-benzenediol has also been detected, but not quantified in, several different foods, such as rice (Oryza sativa), corns (Zea mays), soy beans (Glycine max), red rice (Oryza rufipogon), and common buckwheats (Fagopyrum esculentum). This could make 5-heneicosyl-1,3-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Heneicosyl-1,3-benzenediol.

Structure

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


  Mrv0541 05061305412D          

 29 29  0  0  0  0            999 V2000
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    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
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 25 21  1  0  0  0  0
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 25 23  1  0  0  0  0
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 26 24  2  0  0  0  0
 27 23  2  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
M  END

HMDB0031035
     RDKit          3D
5-Heneicosyl-1,3-benzenediol
 77 77  0  0  0  0  0  0  0  0999 V2000
   11.2957    0.0335    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -0.8921    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 76  1  0
 29 77  1  0
M  END


  Mrv0541 05061305412D          

 29 29  0  0  0  0            999 V2000
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8631  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0031035

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3

> <INCHI_KEY>
BLHLKJLSYHEOGY-UHFFFAOYSA-N

> <FORMULA>
C27H48O2

> <MOLECULAR_WEIGHT>
404.6688

> <EXACT_MASS>
404.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.156011689115815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-henicosylbenzene-1,3-diol

> <ALOGPS_LOGP>
9.78

> <JCHEM_LOGP>
10.770909862000003

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807010252

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641624808

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048593

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.08099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-henicosylbenzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031035
     RDKit          3D
5-Heneicosyl-1,3-benzenediol
 77 77  0  0  0  0  0  0  0  0999 V2000
   11.2957    0.0335    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -0.8921    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013   -0.4271   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -1.3005   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428   -1.2729    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    0.1237    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    0.6915   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -0.1153   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.2651    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -1.0978    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.4507   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.3263   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.6956   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    0.6774   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    0.6627   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    2.0829   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    2.2208    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.4199    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    1.5609    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    0.7443    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3481    1.1255    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5419    0.2097    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4803   -0.9956   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5803   -1.8427   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944   -3.0552   -1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7490   -1.4989   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8356   -0.2887    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0306    0.0227    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7312    0.5443    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9886    1.0590    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533   -0.0215    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0629   -0.3681   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -0.7751    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3859   -1.9278    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9708    0.6467   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -0.5923   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -2.3527   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867   -1.0398   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.6063    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.9949    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603    0.7646    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    0.1704    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244    0.7127   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    1.7407    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.4523   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.0942   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.7326    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.7176    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.0611   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.3420    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.4489   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    0.5514   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -2.2873   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -1.4530   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.3626   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -0.5828   -3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.4102   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.0156   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.3072    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.0664   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.7598   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    2.5020   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    3.2754    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    1.9116    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.3501    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    1.8242   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    1.2495    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471    2.6154    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2305    0.8932    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067   -0.3459    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912    2.1631    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    0.9535   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -1.2955   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154   -3.1878   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6116   -2.1797   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2138    0.8671    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8082    1.4771    1.1714 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  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 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.010 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.677 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      41.344 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      42.678 -23.100   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      40.010 -27.720   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   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   25                                                       
CONECT   22   25   26                                                       
CONECT   23   25   27                                                       
CONECT   24   26   27                                                       
CONECT   25   21   22   23                                                  
CONECT   26   22   24   28                                                  
CONECT   27   23   24   29                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

COMPND    HMDB0031035
HETATM    1  C1  UNL     1      11.296   0.033   0.603  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.083  -0.892   0.581  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.201  -0.427  -0.565  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.971  -1.300  -0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.143  -1.273   0.587  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.651   0.124   0.903  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.801   0.691  -0.200  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.573  -0.115  -0.491  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.638  -0.265   0.645  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.444  -1.098   0.249  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.696  -0.451  -0.890  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.488  -1.326  -1.252  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.274  -0.696  -2.391  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.788   0.677  -2.054  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.729   0.663  -0.867  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.179   2.083  -0.621  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.119   2.221   0.542  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.368   1.420   0.347  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.323   1.561   1.517  1.00  0.00           C  
HETATM   20  C20 UNL     1      -6.571   0.744   1.298  1.00  0.00           C  
HETATM   21  C21 UNL     1      -7.348   1.125   0.079  1.00  0.00           C  
HETATM   22  C22 UNL     1      -8.542   0.210   0.036  1.00  0.00           C  
HETATM   23  C23 UNL     1      -8.480  -0.996  -0.622  1.00  0.00           C  
HETATM   24  C24 UNL     1      -9.580  -1.843  -0.663  1.00  0.00           C  
HETATM   25  O1  UNL     1      -9.494  -3.055  -1.334  1.00  0.00           O  
HETATM   26  C25 UNL     1     -10.749  -1.499  -0.051  1.00  0.00           C  
HETATM   27  C26 UNL     1     -10.836  -0.289   0.619  1.00  0.00           C  
HETATM   28  O2  UNL     1     -12.031   0.023   1.224  1.00  0.00           O  
HETATM   29  C27 UNL     1      -9.731   0.544   0.651  1.00  0.00           C  
HETATM   30  H1  UNL     1      10.989   1.059   0.349  1.00  0.00           H  
HETATM   31  H2  UNL     1      11.753  -0.022   1.629  1.00  0.00           H  
HETATM   32  H3  UNL     1      12.063  -0.368  -0.099  1.00  0.00           H  
HETATM   33  H4  UNL     1       9.595  -0.775   1.565  1.00  0.00           H  
HETATM   34  H5  UNL     1      10.386  -1.928   0.364  1.00  0.00           H  
HETATM   35  H6  UNL     1       8.971   0.647  -0.515  1.00  0.00           H  
HETATM   36  H7  UNL     1       9.787  -0.592  -1.493  1.00  0.00           H  
HETATM   37  H8  UNL     1       8.351  -2.353  -0.772  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.387  -1.040  -1.536  1.00  0.00           H  
HETATM   39  H10 UNL     1       7.734  -1.606   1.467  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.320  -1.995   0.472  1.00  0.00           H  
HETATM   41  H12 UNL     1       7.560   0.765   0.969  1.00  0.00           H  
HETATM   42  H13 UNL     1       6.176   0.170   1.900  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.424   0.713  -1.117  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.570   1.741   0.049  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.034   0.452  -1.302  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.837  -1.094  -0.934  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.072  -0.733   1.547  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.222   0.718   0.993  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.864  -2.061  -0.158  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.792  -1.342   1.096  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.309  -0.449  -1.829  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.345   0.551  -0.629  1.00  0.00           H  
HETATM   53  H24 UNL     1       0.901  -2.287  -1.595  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.102  -1.453  -0.345  1.00  0.00           H  
HETATM   55  H26 UNL     1      -1.077  -1.363  -2.731  1.00  0.00           H  
HETATM   56  H27 UNL     1       0.436  -0.583  -3.232  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.004   1.410  -1.903  1.00  0.00           H  
HETATM   58  H29 UNL     1      -1.394   1.016  -2.927  1.00  0.00           H  
HETATM   59  H30 UNL     1      -1.180   0.307   0.013  1.00  0.00           H  
HETATM   60  H31 UNL     1      -2.634   0.066  -1.108  1.00  0.00           H  
HETATM   61  H32 UNL     1      -1.312   2.760  -0.438  1.00  0.00           H  
HETATM   62  H33 UNL     1      -2.691   2.502  -1.520  1.00  0.00           H  
HETATM   63  H34 UNL     1      -3.401   3.275   0.723  1.00  0.00           H  
HETATM   64  H35 UNL     1      -2.558   1.912   1.458  1.00  0.00           H  
HETATM   65  H36 UNL     1      -4.111   0.350   0.239  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.883   1.824  -0.547  1.00  0.00           H  
HETATM   67  H38 UNL     1      -4.872   1.250   2.464  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.647   2.615   1.644  1.00  0.00           H  
HETATM   69  H40 UNL     1      -7.231   0.893   2.179  1.00  0.00           H  
HETATM   70  H41 UNL     1      -6.307  -0.346   1.187  1.00  0.00           H  
HETATM   71  H42 UNL     1      -7.691   2.163   0.073  1.00  0.00           H  
HETATM   72  H43 UNL     1      -6.703   0.954  -0.812  1.00  0.00           H  
HETATM   73  H44 UNL     1      -7.581  -1.295  -1.112  1.00  0.00           H  
HETATM   74  H45 UNL     1      -9.715  -3.188  -2.305  1.00  0.00           H  
HETATM   75  H46 UNL     1     -11.612  -2.180  -0.092  1.00  0.00           H  
HETATM   76  H47 UNL     1     -12.214   0.867   1.737  1.00  0.00           H  
HETATM   77  H48 UNL     1      -9.808   1.477   1.171  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63   64
CONECT   18   19   65   66
CONECT   19   20   67   68
CONECT   20   21   69   70
CONECT   21   22   71   72
CONECT   22   23   23   29
CONECT   23   24   73
CONECT   24   25   26   26
CONECT   25   74
CONECT   26   27   75
CONECT   27   28   29   29
CONECT   28   76
CONECT   29   77
END

HMDB0031035
     RDKit          3D
5-Heneicosyl-1,3-benzenediol
 77 77  0  0  0  0  0  0  0  0999 V2000
   11.2957    0.0335    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826   -0.8921    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2013   -0.4271   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712   -1.3005   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428   -1.2729    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6506    0.1237    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    0.6915   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -0.1153   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.2651    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -1.0978    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.4507   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -1.3263   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.6956   -2.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    0.6774   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    0.6627   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    2.0829   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    2.2208    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    1.4199    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3231    1.5609    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706    0.7443    1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3481    1.1255    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5419    0.2097    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4803   -0.9956   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5803   -1.8427   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4944   -3.0552   -1.3342 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7490   -1.4989   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8356   -0.2887    0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0306    0.0227    1.2238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7312    0.5443    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9886    1.0590    0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7533   -0.0215    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0629   -0.3681   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -0.7751    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3859   -1.9278    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9708    0.6467   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -0.5923   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -2.3527   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867   -1.0398   -1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7343   -1.6063    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205   -1.9949    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603    0.7646    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1762    0.1704    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244    0.7127   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    1.7407    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    0.4523   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.0942   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   -0.7326    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.7176    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -2.0611   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7921   -1.3420    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.4489   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    0.5514   -0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -2.2873   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -1.4530   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -1.3626   -2.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4363   -0.5828   -3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    1.4102   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.0156   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.3072    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340    0.0664   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    2.7598   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908    2.5020   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4013    3.2754    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    1.9116    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1106    0.3501    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    1.8242   -0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    1.2495    2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6471    2.6154    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2305    0.8932    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067   -0.3459    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912    2.1631    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    0.9535   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -1.2955   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7154   -3.1878   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6116   -2.1797   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2138    0.8671    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8082    1.4771    1.1714 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
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 10 50  1  0
 11 51  1  0
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 12 53  1  0
 12 54  1  0
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 15 60  1  0
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 25 74  1  0
 26 75  1  0
 28 76  1  0
 29 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-N-Heneicosylresorcinol	ChEMBL, HMDB
5-Heneicosylresorcinol	HMDB

Chemical Formula

C₂₇H₄₈O₂

Average Molecular Weight

404.6688

Monoisotopic Molecular Weight

404.36543078

IUPAC Name

5-henicosylbenzene-1,3-diol

Traditional Name

5-henicosylbenzene-1,3-diol

CAS Registry Number

70110-59-7

SMILES

CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C27H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-22-26(28)24-27(29)23-25/h22-24,28-29H,2-21H2,1H3

InChI Key

BLHLKJLSYHEOGY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0031035)

Biofluid or Excreta

Blood (HMDB: HMDB0031035)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18768490)

Cellular substructure

Membrane (HMDB: HMDB0031035)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031035)

Source

Endogenous

Endogenous (HMDB: HMDB0031035)

Plant

Poaceae (HMDB: HMDB0031035)

Animal

Animal (HMDB: HMDB0031035)

Exogenous

Food

Food (HMDB: HMDB0031035)

Cereal and cereal product

Leavened bread

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Cereal

Cereal product

Breakfast cereal (FooDB: FOOD00270)
Pasta (FooDB: FOOD00273)
Whole grain cereal products (HMDB: HMDB0031035)
Flour (FooDB: FOOD00799)
Bulgur (FooDB: FOOD00741)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Milk and milk product

Milk and milk products (FooDB: FOOD00863)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	99.5 - 100.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.0e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.1e-05 g/L	ALOGPS
logP	9.78	ALOGPS
logP	10.77	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	127.08 m³·mol⁻¹	ChemAxon
Polarizability	55.16 Å³	ChemAxon
Number of Rings	1	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]+	207.747	31661259
DarkChem	[M-H]-	209.66	31661259
DeepCCS	[M+H]+	212.17	30932474
DeepCCS	[M-H]-	209.62	30932474
DeepCCS	[M-2H]-	242.823	30932474
DeepCCS	[M+Na]+	218.513	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	215.8	32859911
AllCCS	[M+NH4]+	220.0	32859911
AllCCS	[M+Na]+	220.5	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	216.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Heneicosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	4214.7	Standard polar	33892256
5-Heneicosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3345.3	Standard non polar	33892256
5-Heneicosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3475.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Heneicosyl-1,3-benzenediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	3336.2	Semi standard non polar	33892256
5-Heneicosyl-1,3-benzenediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3318.1	Semi standard non polar	33892256
5-Heneicosyl-1,3-benzenediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3583.4	Semi standard non polar	33892256
5-Heneicosyl-1,3-benzenediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3815.1	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 - 5-Heneicosyl-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-3960000000-607d4efd2520776db847	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Heneicosyl-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-0089-9561030000-f552b857fd1b301cfc80	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Heneicosyl-1,3-benzenediol 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 - 5-Heneicosyl-1,3-benzenediol 10V, Positive-QTOF	splash10-0a4i-0010900000-dd0e6a49de2b69581be7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Positive-QTOF	splash10-0a59-2392200000-4cab15d4afb0d06acdea	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-5392000000-5d575c884faed28da692	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 10V, Negative-QTOF	splash10-0udi-0000900000-c420296a9b8c92ae8649	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Negative-QTOF	splash10-0udi-0001900000-f0445c0f639daf11b79e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Negative-QTOF	splash10-022i-1559000000-e48fa8123ad0cd0fd6f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 10V, Negative-QTOF	splash10-0udi-0000900000-82ba826e352c471b5c11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Negative-QTOF	splash10-0udi-0000900000-f9d42efb8b07ad1bd847	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Negative-QTOF	splash10-00dr-4904000000-bd2a2a9a8cc1efba7a30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 10V, Positive-QTOF	splash10-0a4i-1011900000-a1a6c3ffafe0b016e888	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 20V, Positive-QTOF	splash10-0a4i-9545500000-a4068a845e057e50a281	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Heneicosyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-9200000000-aa30eb80510e6e9ec34f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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 and Quantified	0.0175 +/- 0.00980 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.0157 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.0161 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.0169 +/- 0.00870 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.013 uM	Adult (>18 years old)	Both	Normal	23388668	details
Blood	Detected and Quantified	0.027 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.029 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.0173 +/- 0.00950 uM	Adult (>18 years old)	Female	Normal	18768490	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

691

FooDB ID

FDB003029

KNApSAcK ID

Not Available

Chemspider ID

136952

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155461

PDB ID

Not Available

ChEBI ID

1258594

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824321

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 5-Heneicosyl-1,3-benzenediol (HMDB0031035)

MOL for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

3D MOL for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

3D SDF for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

3D-SDF for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

PDB for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

3D PDB for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

SMILES for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

INCHI for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

Structure for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

3D Structure for HMDB0031035 (5-Heneicosyl-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra