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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-11 23:48:17 UTC

Update Date

2022-03-07 02:55:47 UTC

HMDB ID

HMDB0038485

Secondary Accession Numbers

HMDB38485

Metabolite Identification

Common Name

5-Pentacosyl-1,3-benzenediol

Description

5-Pentacosyl-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-Pentacosyl-1,3-benzenediol is found, on average, in the highest concentration within a few different foods, such as rye bread, breakfast cereal, and ryes (Secale cereale) and in a lower concentration in pasta, barleys (Hordeum vulgare), and common wheats (Triticum aestivum). 5-Pentacosyl-1,3-benzenediol has also been detected, but not quantified in, several different foods, such as soy beans (Glycine max), common buckwheats (Fagopyrum esculentum), amaranths (Amaranthus), quinoas (Chenopodium quinoa), and triticales (X Triticosecale rimpaui). This could make 5-pentacosyl-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-Pentacosyl-1,3-benzenediol.

Structure

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


  Mrv1652309111715542D          

 33 33  0  0  0  0            999 V2000
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0025  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4354  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
M  END

HMDB0038485
     RDKit          3D
5-Pentacosyl-1,3-benzenediol
 89 89  0  0  0  0  0  0  0  0999 V2000
  -10.2707   -0.0073    3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7899   -0.2432    3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309111715542D          

 33 33  0  0  0  0            999 V2000
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7210  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    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
 16 15  1  0  0  0  0
 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
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  2  0  0  0  0
 31 27  2  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038485

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3

> <INCHI_KEY>
GDJMJAKVVSGNLA-UHFFFAOYSA-N

> <FORMULA>
C31H56O2

> <MOLECULAR_WEIGHT>
460.7751

> <EXACT_MASS>
460.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.746840987688415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.40

> <JCHEM_LOGP>
12.549184522

> <ALOGPS_LOGS>
-7.27

> <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>
145.485

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038485
     RDKit          3D
5-Pentacosyl-1,3-benzenediol
 89 89  0  0  0  0  0  0  0  0999 V2000
  -10.2707   -0.0073    3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7899   -0.2432    3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0677   -0.0461    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5681   -1.0108    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049   -0.8738   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366   -1.1054   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.9877   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743    0.3931   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    1.4522   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    1.4372   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.7764   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    1.0643   -3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -0.3280   -3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -1.0912   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -1.0380   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.2256   -1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    0.2606   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    1.5288   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.6456   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.5575   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    0.5668    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.5606    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -0.6284    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    0.5965    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.9969    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077    0.0133    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -0.9603    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   -1.8560    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -2.8496   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -1.7902    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -0.8180    1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0808   -0.7547    2.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236    0.0751    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7686   -0.9638    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7153    0.4445    4.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3970    0.7159    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6246   -1.2889    3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4122    0.5122    4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914   -0.3018    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1055    0.9933    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628   -0.7854    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710   -2.0570    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1705    0.0738   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3342   -1.6982   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -2.1882    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -0.5164    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -1.2080   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0879   -1.8001   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.3255   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9546    0.5916   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    1.3184   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906    2.4539   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    0.4667   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    2.1920   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    2.1240   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.8616   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.6250   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    1.4362   -3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -1.0095   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -0.4872   -4.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.9226   -4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -2.2070   -3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.0939   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.9466   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.1094   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    0.0947   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -0.6455   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.2954    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    1.6938    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    2.3726   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    2.6080   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.7644   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.7757   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.4299   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.3866    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    1.5486    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -0.4674   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -1.5162    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -1.4827    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -0.8408    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    0.4095    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    1.4777    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    1.9822    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    1.1901    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -1.0615   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6201   -2.7141   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302   -2.4932    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018   -0.1858    2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0253    0.8279    2.7565 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
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  9 10  1  0
 10 11  1  0
 11 12  1  0
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 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
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 12 57  1  0
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 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
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 27 85  1  0
 29 86  1  0
 30 87  1  0
 32 88  1  0
 33 89  1  0
M  END

HEADER    PROTEIN                                 11-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-17         0                                  
HETATM    1  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.671 -27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.344 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.013 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.346 -28.490   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.013 -30.800   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      50.680 -27.720   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      48.013 -32.340   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   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   29                                                       
CONECT   26   29   30                                                       
CONECT   27   29   31                                                       
CONECT   28   30   31                                                       
CONECT   29   25   26   27                                                  
CONECT   30   26   28   32                                                  
CONECT   31   27   28   33                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

COMPND    HMDB0038485
HETATM    1  C1  UNL     1     -10.271  -0.007   3.260  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.790  -0.243   3.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.068  -0.046   2.181  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.568  -1.011   1.151  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.905  -0.874  -0.189  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.437  -1.105  -0.065  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.697  -0.988  -1.408  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.874   0.393  -2.022  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.311   1.452  -1.132  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.856   1.437  -0.908  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.926   1.776  -1.997  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.832   1.064  -3.252  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.528  -0.328  -3.445  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.313  -1.091  -3.240  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.625  -1.038  -1.950  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.176   0.226  -1.789  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.768   0.261  -0.393  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.556   1.529  -0.266  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.672   1.646  -1.253  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.693   0.557  -1.159  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.322   0.567   0.218  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.354  -0.561   0.256  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.032  -0.628   1.587  1.00  0.00           C  
HETATM   24  C24 UNL     1       6.774   0.596   1.980  1.00  0.00           C  
HETATM   25  C25 UNL     1       7.909   0.997   1.107  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.008   0.013   1.025  1.00  0.00           C  
HETATM   27  C27 UNL     1       9.068  -0.960   0.062  1.00  0.00           C  
HETATM   28  C28 UNL     1      10.095  -1.856   0.020  1.00  0.00           C  
HETATM   29  O1  UNL     1      10.157  -2.850  -0.962  1.00  0.00           O  
HETATM   30  C29 UNL     1      11.093  -1.790   0.954  1.00  0.00           C  
HETATM   31  C30 UNL     1      11.066  -0.818   1.944  1.00  0.00           C  
HETATM   32  O2  UNL     1      12.081  -0.755   2.889  1.00  0.00           O  
HETATM   33  C31 UNL     1      10.024   0.075   1.970  1.00  0.00           C  
HETATM   34  H1  UNL     1     -10.769  -0.964   3.022  1.00  0.00           H  
HETATM   35  H2  UNL     1     -10.715   0.444   4.153  1.00  0.00           H  
HETATM   36  H3  UNL     1     -10.397   0.716   2.420  1.00  0.00           H  
HETATM   37  H4  UNL     1      -8.625  -1.289   3.817  1.00  0.00           H  
HETATM   38  H5  UNL     1      -8.412   0.512   4.199  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.991  -0.302   2.388  1.00  0.00           H  
HETATM   40  H7  UNL     1      -8.105   0.993   1.852  1.00  0.00           H  
HETATM   41  H8  UNL     1      -9.663  -0.785   1.011  1.00  0.00           H  
HETATM   42  H9  UNL     1      -8.471  -2.057   1.520  1.00  0.00           H  
HETATM   43  H10 UNL     1      -8.170   0.074  -0.679  1.00  0.00           H  
HETATM   44  H11 UNL     1      -8.334  -1.698  -0.832  1.00  0.00           H  
HETATM   45  H12 UNL     1      -6.263  -2.188   0.223  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.919  -0.516   0.688  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.647  -1.208  -1.144  1.00  0.00           H  
HETATM   48  H15 UNL     1      -6.088  -1.800  -2.043  1.00  0.00           H  
HETATM   49  H16 UNL     1      -5.424   0.326  -3.025  1.00  0.00           H  
HETATM   50  H17 UNL     1      -6.955   0.592  -2.200  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.847   1.318  -0.137  1.00  0.00           H  
HETATM   52  H19 UNL     1      -5.691   2.454  -1.487  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.614   0.467  -0.398  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.651   2.192  -0.076  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.947   2.124  -1.540  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.303   2.862  -2.333  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.941   1.625  -3.811  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.663   1.436  -3.972  1.00  0.00           H  
HETATM   59  H26 UNL     1      -3.373  -1.010  -3.030  1.00  0.00           H  
HETATM   60  H27 UNL     1      -2.731  -0.487  -4.623  1.00  0.00           H  
HETATM   61  H28 UNL     1      -0.558  -0.923  -4.102  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.602  -2.207  -3.378  1.00  0.00           H  
HETATM   63  H30 UNL     1      -1.338  -1.094  -1.064  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.035  -1.947  -1.757  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.239   1.109  -2.179  1.00  0.00           H  
HETATM   66  H33 UNL     1       1.138   0.095  -2.460  1.00  0.00           H  
HETATM   67  H34 UNL     1       1.347  -0.646  -0.205  1.00  0.00           H  
HETATM   68  H35 UNL     1      -0.034   0.295   0.382  1.00  0.00           H  
HETATM   69  H36 UNL     1       1.900   1.694   0.764  1.00  0.00           H  
HETATM   70  H37 UNL     1       0.847   2.373  -0.490  1.00  0.00           H  
HETATM   71  H38 UNL     1       3.205   2.608  -1.023  1.00  0.00           H  
HETATM   72  H39 UNL     1       2.289   1.764  -2.283  1.00  0.00           H  
HETATM   73  H40 UNL     1       4.468   0.776  -1.942  1.00  0.00           H  
HETATM   74  H41 UNL     1       3.279  -0.430  -1.416  1.00  0.00           H  
HETATM   75  H42 UNL     1       3.551   0.387   0.971  1.00  0.00           H  
HETATM   76  H43 UNL     1       4.809   1.549   0.383  1.00  0.00           H  
HETATM   77  H44 UNL     1       6.044  -0.467  -0.579  1.00  0.00           H  
HETATM   78  H45 UNL     1       4.780  -1.516   0.139  1.00  0.00           H  
HETATM   79  H46 UNL     1       6.734  -1.483   1.612  1.00  0.00           H  
HETATM   80  H47 UNL     1       5.270  -0.841   2.369  1.00  0.00           H  
HETATM   81  H48 UNL     1       7.193   0.409   3.005  1.00  0.00           H  
HETATM   82  H49 UNL     1       6.109   1.478   2.112  1.00  0.00           H  
HETATM   83  H50 UNL     1       8.281   1.982   1.474  1.00  0.00           H  
HETATM   84  H51 UNL     1       7.574   1.190   0.055  1.00  0.00           H  
HETATM   85  H52 UNL     1       8.302  -1.061  -0.716  1.00  0.00           H  
HETATM   86  H53 UNL     1      10.620  -2.714  -1.853  1.00  0.00           H  
HETATM   87  H54 UNL     1      11.930  -2.493   0.948  1.00  0.00           H  
HETATM   88  H55 UNL     1      12.902  -0.186   2.708  1.00  0.00           H  
HETATM   89  H56 UNL     1      10.025   0.828   2.756  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   77   78
CONECT   23   24   79   80
CONECT   24   25   81   82
CONECT   25   26   83   84
CONECT   26   27   27   33
CONECT   27   28   85
CONECT   28   29   30   30
CONECT   29   86
CONECT   30   31   87
CONECT   31   32   33   33
CONECT   32   88
CONECT   33   89
END

HMDB0038485
     RDKit          3D
5-Pentacosyl-1,3-benzenediol
 89 89  0  0  0  0  0  0  0  0999 V2000
  -10.2707   -0.0073    3.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7899   -0.2432    3.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0677   -0.0461    2.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5681   -1.0108    1.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049   -0.8738   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366   -1.1054   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972   -0.9877   -1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743    0.3931   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107    1.4522   -1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564    1.4372   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9264    1.7764   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    1.0643   -3.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -0.3280   -3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3133   -1.0912   -3.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -1.0380   -1.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1760    0.2256   -1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    0.2606   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558    1.5288   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    1.6456   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6932    0.5575   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3225    0.5668    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541   -0.5606    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0323   -0.6284    1.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737    0.5965    1.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088    0.9969    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077    0.0133    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676   -0.9603    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953   -1.8560    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -2.8496   -0.9616 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0927   -1.7902    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656   -0.8180    1.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0808   -0.7547    2.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236    0.0751    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7686   -0.9638    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7153    0.4445    4.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3970    0.7159    2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6246   -1.2889    3.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4122    0.5122    4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9914   -0.3018    2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1055    0.9933    1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6628   -0.7854    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710   -2.0570    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1705    0.0738   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3342   -1.6982   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2632   -2.1882    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9195   -0.5164    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -1.2080   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0879   -1.8001   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4237    0.3255   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9546    0.5916   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8475    1.3184   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906    2.4539   -1.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    0.4667   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    2.1920   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472    2.1240   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.8616   -2.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.6250   -3.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626    1.4362   -3.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3727   -1.0095   -3.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -0.4872   -4.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5581   -0.9226   -4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -2.2070   -3.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -1.0939   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348   -1.9466   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.1094   -2.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    0.0947   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -0.6455   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    0.2954    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    1.6938    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    2.3726   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    2.6080   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.7644   -2.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    0.7757   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.4299   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    0.3866    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    1.5486    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0444   -0.4674   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -1.5162    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -1.4827    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705   -0.8408    2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    0.4095    3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    1.4777    2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2811    1.9822    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    1.1901    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025   -1.0615   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6201   -2.7141   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302   -2.4932    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9018   -0.1858    2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0253    0.8279    2.7565 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  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 26  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
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  7 47  1  0
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  8 49  1  0
  8 50  1  0
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  9 52  1  0
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 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
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 27 85  1  0
 29 86  1  0
 30 87  1  0
 32 88  1  0
 33 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-N-Pentadecylresorcinol	ChEMBL, HMDB
5-Pentacosylresorcinol	HMDB

Chemical Formula

C₃₁H₅₆O₂

Average Molecular Weight

460.7751

Monoisotopic Molecular Weight

460.428031036

IUPAC Name

5-pentacosylbenzene-1,3-diol

Traditional Name

5-pentacosylbenzene-1,3-diol

CAS Registry Number

70110-61-1

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3

InChI Key

GDJMJAKVVSGNLA-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

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 18768490)

Cellular substructure

Membrane (HMDB: HMDB0038485)
Cell membrane (HMDB: HMDB0038485)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038485)

Source

Exogenous

Exogenous (HMDB: HMDB0038485)

Food

Food (HMDB: HMDB0038485)

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: HMDB0038485)
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)

Endogenous

Plant

Poaceae (HMDB: HMDB0038485)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038485)

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	2.5e-05 g/L	ALOGPS
logP	10.4	ALOGPS
logP	12.55	ChemAxon
logS	-7.3	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	24	ChemAxon
Refractivity	145.48 m³·mol⁻¹	ChemAxon
Polarizability	63.75 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]+	223.151	31661259
DarkChem	[M-H]-	225.235	31661259
DeepCCS	[M+H]+	225.921	30932474
DeepCCS	[M-H]-	222.639	30932474
DeepCCS	[M-2H]-	257.04	30932474
DeepCCS	[M+Na]+	233.668	30932474
AllCCS	[M+H]+	235.7	32859911
AllCCS	[M+H-H2O]+	233.9	32859911
AllCCS	[M+NH4]+	237.3	32859911
AllCCS	[M+Na]+	237.8	32859911
AllCCS	[M-H]-	221.2	32859911
AllCCS	[M+Na-2H]-	225.2	32859911
AllCCS	[M+HCOO]-	229.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	10.65 minutes	32390414
Predicted by Siyang on May 30, 2022	36.2994 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.52 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4433.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1017.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	396.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	500.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	907.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1745.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1490.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3451.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	948.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2950.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1288.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	773.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	986.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	723.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Pentacosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	4551.5	Standard polar	33892256
5-Pentacosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3705.1	Standard non polar	33892256
5-Pentacosyl-1,3-benzenediol	CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1	3900.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Pentacosyl-1,3-benzenediol,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	3743.7	Semi standard non polar	33892256
5-Pentacosyl-1,3-benzenediol,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	3738.1	Semi standard non polar	33892256
5-Pentacosyl-1,3-benzenediol,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	3986.0	Semi standard non polar	33892256
5-Pentacosyl-1,3-benzenediol,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	4235.4	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-Pentacosyl-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-Pentacosyl-1,3-benzenediol GC-MS (2 TMS) - 70eV, Positive	splash10-00rl-9681030000-daa0c808d3494cc842d9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentacosyl-1,3-benzenediol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Pentacosyl-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-Pentacosyl-1,3-benzenediol 10V, Positive-QTOF	splash10-03di-0011900000-63b50d970d83767c376f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 20V, Positive-QTOF	splash10-03du-1496200000-2fdea89e62299d8401ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052o-6589100000-a6041825d7381feb79cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 10V, Negative-QTOF	splash10-0a4i-0000900000-256f4c517f5697fb219a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 20V, Negative-QTOF	splash10-0a4i-0000900000-6b9df6cb96d4f28afba9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 40V, Negative-QTOF	splash10-069c-0535900000-1eff51a40bfbce4167bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 10V, Positive-QTOF	splash10-03di-1002900000-28313fa4ee449cf0971a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 20V, Positive-QTOF	splash10-03dm-7309800000-3872f85fb3eef27eaa28	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 40V, Positive-QTOF	splash10-052f-9201000000-aaf488e572bea5ef6f6e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 10V, Negative-QTOF	splash10-0a4i-0000900000-2b7478ca1a74971f1e89	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 20V, Negative-QTOF	splash10-0a4i-0000900000-01b2551b27d8022f9e41	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Pentacosyl-1,3-benzenediol 40V, Negative-QTOF	splash10-00du-3901400000-c3f5393b87a3492eb509	2021-09-25	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	0.00720 +/- 0.00420 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.00549 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.00567 uM	Adult (>18 years old)	Both	Normal	20502476	details
Blood	Detected and Quantified	0.00690 +/- 0.00320 uM	Adult (>18 years old)	Female	Normal	18768490	details
Blood	Detected and Quantified	0.0054 uM	Adult (>18 years old)	Both	Normal	23388668	details
Blood	Detected and Quantified	0.009 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.011 uM	Adult (>18 years old)	Both	Normal	21775523	details
Blood	Detected and Quantified	0.00710 +/- 0.00390 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

696

FooDB ID

FDB017853

KNApSAcK ID

Not Available

Chemspider ID

136954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

155463

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 5-Pentacosyl-1,3-benzenediol (HMDB0038485)

MOL for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

3D MOL for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

3D SDF for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

3D-SDF for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

PDB for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

3D PDB for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

SMILES for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

INCHI for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

Structure for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

3D Structure for HMDB0038485 (5-Pentacosyl-1,3-benzenediol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra