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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:53:00 UTC

Update Date

2021-09-22 16:53:00 UTC

HMDB ID

HMDB0301752

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Tricosenylresorcinol

Description

5-tricosenylresorcinol is a member of the class of 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-tricosenylresorcinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-tricosenylresorcinol can be found in breakfast cereal and common wheat, which makes 5-tricosenylresorcinol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652309251710182D          

 31 31  0  0  0  0            999 V2000
   27.0347  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3202  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6057  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8912  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1768  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4623  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7478  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0334  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3189  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6043  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8899  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7465  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0321  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3176  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6031  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8887  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1742  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7452  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3163  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
M  END

HMDB0301752
     RDKit          3D
5-Tricosenylresorcinol
 81 81  0  0  0  0  0  0  0  0999 V2000
   -7.3838    3.8556   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6770    3.6661   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4267    2.9819    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.5975    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500    0.9405    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -0.4246    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -0.8532    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -0.8260   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.2546   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -2.6230   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -3.2551    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.4823    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -2.4042    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.6262    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.4905    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.7950    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -2.5825   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.8034    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.6050   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -0.8675   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -0.6650   -2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    0.1983   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.9878   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    1.8270    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689    1.8717   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609    2.6969    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083    2.7454   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9630    3.4876    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.4361    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    4.2237    2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    2.6217    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4604    4.7305   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221    4.0524   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3373    3.0550   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9744   -0.6885    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -0.1802    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712   -1.8651    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4951   -0.5855   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -3.3133   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.6904   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -4.2548    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -3.6073    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -2.9806    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4810    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -3.4289    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.8679   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -0.6092    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -2.1879    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.8766    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.9241   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -3.4935   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -3.2596    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.9544   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -3.5404   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -2.3466    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.8166    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -2.6738   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169   -1.0938    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -1.4644   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.0853   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.2914   -3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -1.6976   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    0.1710   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.0574   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    1.2831   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3334    2.0888    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906    4.1077    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    5.1646    2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    2.6120    1.3722 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
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 31 24  1  0
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  1 33  1  0
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 27 78  1  0
 28 79  1  0
 30 80  1  0
 31 81  1  0
M  END


  Mrv1652309251710182D          

 31 31  0  0  0  0            999 V2000
   27.0347  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3202  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6057  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8912  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1768  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4623  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7478  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0334  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3189  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6043  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8899  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7465  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7452  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3163  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4583  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8874  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301752

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26,30-31H,2-21H2,1H3/b23-22+

> <INCHI_KEY>
MCDSNVQSEUOTPK-GHVJWSGMSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.7061

> <EXACT_MASS>
430.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.771769082471714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
10.26

> <JCHEM_LOGP>
11.380825535333337

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.621080173126343

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17055910585695

> <JCHEM_PKA_STRONGEST_BASIC>
-5.677636669635306

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
137.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301752
     RDKit          3D
5-Tricosenylresorcinol
 81 81  0  0  0  0  0  0  0  0999 V2000
   -7.3838    3.8556   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6770    3.6661   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4267    2.9819    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.5975    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500    0.9405    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -0.4246    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -0.8532    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -0.8260   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.2546   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -2.6230   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -3.2551    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.4823    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -2.4042    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.6262    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.4905    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.7950    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -2.5825   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.8034    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.6050   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -0.8675   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -0.6650   -2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    0.1983   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.9878   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    1.8270    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689    1.8717   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609    2.6969    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083    2.7454   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9630    3.4876    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.4361    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    4.2237    2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    2.6217    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4604    4.7305   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221    4.0524   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1894    2.9610   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3373    3.0550   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1743    4.6393   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424    2.8328    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6915    3.5126    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4756    1.1031   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    1.9115   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5188    1.0404    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    1.6359    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338   -1.1907    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744   -0.6885    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -0.1802    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712   -1.8651    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    0.1796   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -1.4954   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.9440   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -0.5855   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -3.3133   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.6904   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -4.2548    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -3.6073    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -2.9806    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4810    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -3.4289    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.8679   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -0.6092    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -2.1879    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.8766    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.9241   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -3.4935   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -3.2596    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.9544   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -3.5404   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -2.3466    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.8166    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -2.6738   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169   -1.0938    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -1.4644   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.0853   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.2914   -3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -1.6976   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    0.1710   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.0574   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    1.2831   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3334    2.0888    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906    4.1077    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    5.1646    2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    2.6120    1.3722 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  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 31 81  1  0
M  END

HEADER    PROTEIN                                 25-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-SEP-17         0                                  
HETATM    1  C   UNK     0      50.465 -25.410   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      49.131 -26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      47.797 -25.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      46.464 -26.180   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.130 -25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      43.796 -26.180   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.463 -25.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.129 -26.180   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.795 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.461 -26.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.128 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.794 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.460 -25.410   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.127 -26.180   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.793 -25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.460 -26.180   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.126 -25.410   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.792 -26.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.459 -25.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.125 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.791 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.457 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.124 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.790 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.456 -25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.123 -26.180   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.789 -25.410   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.123 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.456 -28.490   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.456 -30.030   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.790 -27.720   0.000  0.00  0.00           C+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   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

COMPND    HMDB0301752
HETATM    1  C1  UNL     1      -7.384   3.856  -1.628  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.677   3.666  -0.870  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.427   2.982   0.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.786   1.598   0.112  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.550   0.940   1.414  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.048  -0.425   1.512  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.739  -0.853   0.950  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.583  -0.826  -0.524  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.305  -1.255  -1.117  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.839  -2.623  -1.028  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.570  -3.255   0.275  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.582  -2.482   1.076  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.265  -2.404   0.300  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.318  -1.626   1.182  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.009  -1.490   0.469  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.659  -2.795   0.158  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.958  -2.583  -0.562  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.911  -1.803   0.272  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.251  -1.605  -0.432  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.103  -0.867  -1.718  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.412  -0.665  -2.379  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.381   0.198  -1.673  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.140   0.988  -0.671  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.146   1.827   0.001  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.469   1.872  -0.359  1.00  0.00           C  
HETATM   26  C26 UNL     1      10.361   2.697   0.334  1.00  0.00           C  
HETATM   27  O1  UNL     1      11.708   2.745  -0.030  1.00  0.00           O  
HETATM   28  C27 UNL     1       9.963   3.488   1.389  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.633   3.436   1.744  1.00  0.00           C  
HETATM   30  O2  UNL     1       8.212   4.224   2.803  1.00  0.00           O  
HETATM   31  C29 UNL     1       7.760   2.622   1.058  1.00  0.00           C  
HETATM   32  H1  UNL     1      -7.460   4.731  -2.322  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.522   4.052  -0.967  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.189   2.961  -2.285  1.00  0.00           H  
HETATM   35  H4  UNL     1      -9.337   3.055  -1.520  1.00  0.00           H  
HETATM   36  H5  UNL     1      -9.174   4.639  -0.734  1.00  0.00           H  
HETATM   37  H6  UNL     1      -9.342   2.833   1.037  1.00  0.00           H  
HETATM   38  H7  UNL     1      -7.692   3.513   1.049  1.00  0.00           H  
HETATM   39  H8  UNL     1      -8.476   1.103  -0.576  1.00  0.00           H  
HETATM   40  H9  UNL     1      -6.834   1.912  -0.393  1.00  0.00           H  
HETATM   41  H10 UNL     1      -8.519   1.040   2.026  1.00  0.00           H  
HETATM   42  H11 UNL     1      -6.811   1.636   1.972  1.00  0.00           H  
HETATM   43  H12 UNL     1      -7.834  -1.191   1.163  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.974  -0.689   2.636  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.930  -0.180   1.434  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.471  -1.865   1.370  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.819   0.180  -0.946  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.401  -1.495  -0.995  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.303  -0.944  -2.231  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.495  -0.585  -0.658  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.556  -3.313  -1.607  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.886  -2.690  -1.675  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.003  -4.255   0.002  1.00  0.00           H  
HETATM   54  H23 UNL     1      -4.408  -3.607   0.856  1.00  0.00           H  
HETATM   55  H24 UNL     1      -2.327  -2.981   2.049  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.942  -1.481   1.329  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.905  -3.429   0.143  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.372  -1.868  -0.662  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.681  -0.609   1.384  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.109  -2.188   2.132  1.00  0.00           H  
HETATM   61  H30 UNL     1       1.650  -0.877   1.142  1.00  0.00           H  
HETATM   62  H31 UNL     1       0.868  -0.924  -0.486  1.00  0.00           H  
HETATM   63  H32 UNL     1       0.992  -3.494  -0.398  1.00  0.00           H  
HETATM   64  H33 UNL     1       1.946  -3.260   1.152  1.00  0.00           H  
HETATM   65  H34 UNL     1       2.721  -1.954  -1.456  1.00  0.00           H  
HETATM   66  H35 UNL     1       3.386  -3.540  -0.937  1.00  0.00           H  
HETATM   67  H36 UNL     1       4.126  -2.347   1.211  1.00  0.00           H  
HETATM   68  H37 UNL     1       3.462  -0.817   0.512  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.605  -2.674  -0.614  1.00  0.00           H  
HETATM   70  H39 UNL     1       5.917  -1.094   0.260  1.00  0.00           H  
HETATM   71  H40 UNL     1       4.463  -1.464  -2.434  1.00  0.00           H  
HETATM   72  H41 UNL     1       4.525   0.085  -1.583  1.00  0.00           H  
HETATM   73  H42 UNL     1       6.288  -0.291  -3.442  1.00  0.00           H  
HETATM   74  H43 UNL     1       6.852  -1.698  -2.547  1.00  0.00           H  
HETATM   75  H44 UNL     1       8.426   0.171  -2.035  1.00  0.00           H  
HETATM   76  H45 UNL     1       6.099   1.057  -0.317  1.00  0.00           H  
HETATM   77  H46 UNL     1       9.828   1.283  -1.164  1.00  0.00           H  
HETATM   78  H47 UNL     1      12.333   2.089   0.420  1.00  0.00           H  
HETATM   79  H48 UNL     1      10.691   4.108   1.892  1.00  0.00           H  
HETATM   80  H49 UNL     1       7.876   5.165   2.708  1.00  0.00           H  
HETATM   81  H50 UNL     1       6.716   2.612   1.372  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   49   50
CONECT   10   11   51   52
CONECT   11   12   53   54
CONECT   12   13   55   56
CONECT   13   14   57   58
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   63   64
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   23   75
CONECT   23   24   76
CONECT   24   25   25   31
CONECT   25   26   77
CONECT   26   27   28   28
CONECT   27   78
CONECT   28   29   79
CONECT   29   30   31   31
CONECT   30   80
CONECT   31   81
END

HMDB0301752
     RDKit          3D
5-Tricosenylresorcinol
 81 81  0  0  0  0  0  0  0  0999 V2000
   -7.3838    3.8556   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6770    3.6661   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4267    2.9819    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7857    1.5975    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5500    0.9405    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0484   -0.4246    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392   -0.8532    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -0.8260   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052   -1.2546   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -2.6230   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5698   -3.2551    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819   -2.4823    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -2.4042    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.6262    1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093   -1.4905    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589   -2.7950    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -2.5825   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.8034    0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -1.6050   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -0.8675   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -0.6650   -2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814    0.1983   -1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.9878   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1463    1.8270    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4689    1.8717   -0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609    2.6969    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7083    2.7454   -0.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9630    3.4876    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.4361    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    4.2237    2.8028 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7598    2.6217    1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4604    4.7305   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5221    4.0524   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1894    2.9610   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3373    3.0550   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1743    4.6393   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424    2.8328    1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6915    3.5126    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4756    1.1031   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8341    1.9115   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5188    1.0404    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    1.6359    1.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8338   -1.1907    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9744   -0.6885    2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -0.1802    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712   -1.8651    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    0.1796   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4009   -1.4954   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.9440   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -0.5855   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -3.3133   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -2.6904   -1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -4.2548    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079   -3.6073    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3267   -2.9806    2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4810    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -3.4289    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.8679   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -0.6092    1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -2.1879    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504   -0.8766    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678   -0.9241   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -3.4935   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -3.2596    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -1.9544   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   -3.5404   -0.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -2.3466    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.8166    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -2.6738   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169   -1.0938    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -1.4644   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.0853   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877   -0.2914   -3.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -1.6976   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    0.1710   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0989    1.0574   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284    1.2831   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3334    2.0888    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906    4.1077    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    5.1646    2.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    2.6120    1.3722 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  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 23 76  1  0
 25 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 31 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₂

Average Molecular Weight

430.7061

Monoisotopic Molecular Weight

430.381080844

IUPAC Name

5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol

Traditional Name

5-[(1E)-tricos-1-en-1-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC\C=C\C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h22-26,30-31H,2-21H2,1H3/b23-22+

InChI Key

MCDSNVQSEUOTPK-GHVJWSGMSA-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

Styrene
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

Not Available

Cereal and cereal product

Cereal

Cereal product

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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.26	ALOGPS
logP	11.38	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	9.17	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	21	ChemAxon
Refractivity	137.4 m³·mol⁻¹	ChemAxon
Polarizability	58.77 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
AllCCS	[M+H]+	223.629	32859911
AllCCS	[M+H-H2O]+	221.589	32859911
AllCCS	[M+Na]+	226.041	32859911
AllCCS	[M+NH4]+	225.504	32859911
AllCCS	[M-H]-	217.111	32859911
AllCCS	[M+Na-2H]-	220.79	32859911
AllCCS	[M+HCOO]-	224.988	32859911
DeepCCS	[M+H]+	221.114	30932474
DeepCCS	[M-H]-	217.662	30932474
DeepCCS	[M-2H]-	252.237	30932474
DeepCCS	[M+Na]+	228.861	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 10V, Positive-QTOF	splash10-001i-0011900000-31dab8b04a9169050f69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 20V, Positive-QTOF	splash10-0a59-1598200000-11150a973b162f7f5217	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 40V, Positive-QTOF	splash10-052f-5695000000-4889d78537862b8dfb67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 10V, Negative-QTOF	splash10-004i-0000900000-9ff78268506ed8e06499	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 20V, Negative-QTOF	splash10-004i-0001900000-f4aa70ef52405d98ccc5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 40V, Negative-QTOF	splash10-0btj-1749300000-a02b846a4f01d4a514ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 10V, Positive-QTOF	splash10-001i-0000900000-5f82037d7446f82b3986	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 20V, Positive-QTOF	splash10-001r-5516900000-611f5b88bc4f6b6c65fa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 40V, Positive-QTOF	splash10-0f9x-9830000000-1fed213c9073fc3efcef	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 10V, Negative-QTOF	splash10-004i-0000900000-d3ddef81c134412455e1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 20V, Negative-QTOF	splash10-004i-0100900000-29add8f9f7308d35203e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Tricosenylresorcinol 40V, Negative-QTOF	splash10-0084-5903200000-7d35483ccb46599f252c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB000356

KNApSAcK ID

Not Available

Chemspider ID

57512702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122421212

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

Not Available

Showing metabocard for 5-Tricosenylresorcinol (HMDB0301752)

MOL for HMDB0301752 (5-Tricosenylresorcinol)

3D MOL for HMDB0301752 (5-Tricosenylresorcinol)

3D SDF for HMDB0301752 (5-Tricosenylresorcinol)

3D-SDF for HMDB0301752 (5-Tricosenylresorcinol)

PDB for HMDB0301752 (5-Tricosenylresorcinol)

3D PDB for HMDB0301752 (5-Tricosenylresorcinol)

SMILES for HMDB0301752 (5-Tricosenylresorcinol)

INCHI for HMDB0301752 (5-Tricosenylresorcinol)

Structure for HMDB0301752 (5-Tricosenylresorcinol)

3D Structure for HMDB0301752 (5-Tricosenylresorcinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra