Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:51:15 UTC

Update Date

2022-03-07 02:55:48 UTC

HMDB ID

HMDB0038533

Secondary Accession Numbers

HMDB38533

Metabolite Identification

Common Name

Cardoltriene

Description

Cardoltriene 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. Cardoltriene has been detected, but not quantified in, nuts. This could make cardoltriene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cardoltriene.

Structure

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

HMDB0038533
     RDKit          3D
Cardoltriene
 53 53  0  0  0  0  0  0  0  0999 V2000
    9.0419    0.3733    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597    0.0642    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.9678   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    1.3288    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    1.0378   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    1.3763   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.1400   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1920    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.3141    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -2.3015    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.9707   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -1.3463   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.0157   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.5273   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.3978    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.1750    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -0.2217   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    0.2866   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8649   -0.0716   -2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5704    1.1812   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    1.5824    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2931    2.4758    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    1.0746    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    1.3431    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -0.2890    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -0.8823    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    0.5293   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    1.9055   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118    1.8318    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    0.5271   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.9805   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    2.0014    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -0.4555   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    0.5088    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.9220    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -1.0077    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -3.0600    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -3.0123   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -2.9704   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.4029   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.3931   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -2.0136   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.0134    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.7607   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.5427   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.5475   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -0.4894    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.3903   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -0.9347   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4637   -0.8815   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    1.5680   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043    2.9005    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.3569    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
M  END


  Mrv0541 02241219232D          

 23 23  0  0  0  0            999 V2000
    4.8118    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    1.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5336    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8067    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484    1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5336    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2555    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8118   -1.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038533

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(CCCCCCC\C=C\C\C=C\CC=C)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4+,8-7+

> <INCHI_KEY>
OOXBEOHCOCMKAC-AOSYACOCSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.4617

> <EXACT_MASS>
314.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43887903388769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
7.075666572333334

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.811350807001979

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.359032641616453

> <JCHEM_PKA_STRONGEST_BASIC>
-5.665057916048885

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.75229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038533
     RDKit          3D
Cardoltriene
 53 53  0  0  0  0  0  0  0  0999 V2000
    9.0419    0.3733    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597    0.0642    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.9678   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    1.3288    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    1.0378   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    1.3763   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.1400   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1920    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.3141    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -2.3015    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.9707   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -1.3463   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.0157   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.5273   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.3978    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.1750    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -0.2217   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    0.2866   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8649   -0.0716   -2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5704    1.1812   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    1.5824    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2931    2.4758    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    1.0746    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    1.3431    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -0.2890    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -0.8823    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    0.5293   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    1.9055   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118    1.8318    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    0.5271   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.9805   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    2.0014    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -0.4555   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    0.5088    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.9220    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -1.0077    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -3.0600    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -3.0123   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -2.9704   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.4029   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.3931   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -2.0136   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.0134    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.7607   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.5427   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.5475   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -0.4894    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.3903   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -0.9347   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4637   -0.8815   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    1.5680   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043    2.9005    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.3569    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.982   2.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.329   1.497   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.677   2.245   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.329   0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.982  -0.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.784   0.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.784   1.497   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.437   2.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.089   1.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.892   2.245   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.544   1.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.199   2.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.001   1.497   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.347   2.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.544   1.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.892   2.245   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.239   1.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.437   2.245   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.784   1.497   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.132   2.095   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.329   1.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.677   2.095   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.982  -2.245   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    1    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                                                            
CONECT   23    5                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0038533
HETATM    1  C1  UNL     1       9.042   0.373   1.523  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.960   0.064   0.823  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.403   0.968  -0.213  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.008   1.329   0.172  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.976   1.038  -0.611  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.575   1.376  -0.270  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.712   0.140  -0.185  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.088  -0.192   0.907  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.220  -1.314   1.208  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.860  -2.302   0.206  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.149  -1.971  -1.042  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.202  -1.346  -1.004  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.272   0.016  -0.402  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.720   0.527  -0.517  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.655  -0.398   0.220  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.028   0.175   0.079  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.775  -0.222  -1.005  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.058   0.287  -1.174  1.00  0.00           C  
HETATM   19  O1  UNL     1      -7.865  -0.072  -2.245  1.00  0.00           O  
HETATM   20  C19 UNL     1      -7.570   1.181  -0.259  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.815   1.582   0.837  1.00  0.00           C  
HETATM   22  O2  UNL     1      -7.293   2.476   1.774  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.550   1.075   0.995  1.00  0.00           C  
HETATM   24  H1  UNL     1       9.524   1.343   1.306  1.00  0.00           H  
HETATM   25  H2  UNL     1       9.442  -0.289   2.275  1.00  0.00           H  
HETATM   26  H3  UNL     1       7.473  -0.882   1.021  1.00  0.00           H  
HETATM   27  H4  UNL     1       7.445   0.529  -1.219  1.00  0.00           H  
HETATM   28  H5  UNL     1       8.007   1.906  -0.240  1.00  0.00           H  
HETATM   29  H6  UNL     1       5.812   1.832   1.093  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.193   0.527  -1.542  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.120   1.981  -1.106  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.488   2.001   0.627  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.650  -0.456  -1.050  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.249   0.509   1.760  1.00  0.00           H  
HETATM   35  H12 UNL     1       1.852  -1.922   2.012  1.00  0.00           H  
HETATM   36  H13 UNL     1       0.387  -1.008   1.861  1.00  0.00           H  
HETATM   37  H14 UNL     1       0.175  -3.060   0.758  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.726  -3.012  -0.040  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.046  -2.970  -1.618  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.765  -1.403  -1.796  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.703  -1.393  -2.005  1.00  0.00           H  
HETATM   42  H19 UNL     1      -1.799  -2.014  -0.285  1.00  0.00           H  
HETATM   43  H20 UNL     1      -1.067   0.013   0.666  1.00  0.00           H  
HETATM   44  H21 UNL     1      -0.640   0.761  -0.956  1.00  0.00           H  
HETATM   45  H22 UNL     1      -2.718   1.543  -0.106  1.00  0.00           H  
HETATM   46  H23 UNL     1      -2.933   0.547  -1.594  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.378  -0.489   1.283  1.00  0.00           H  
HETATM   48  H25 UNL     1      -3.675  -1.390  -0.254  1.00  0.00           H  
HETATM   49  H26 UNL     1      -5.384  -0.935  -1.746  1.00  0.00           H  
HETATM   50  H27 UNL     1      -8.464  -0.882  -2.099  1.00  0.00           H  
HETATM   51  H28 UNL     1      -8.566   1.568  -0.401  1.00  0.00           H  
HETATM   52  H29 UNL     1      -8.204   2.901   1.745  1.00  0.00           H  
HETATM   53  H30 UNL     1      -4.920   1.357   1.834  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5    5   29
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   17   17   23
CONECT   17   18   49
CONECT   18   19   20   20
CONECT   19   50
CONECT   20   21   51
CONECT   21   22   23   23
CONECT   22   52
CONECT   23   53
END

HMDB0038533
     RDKit          3D
Cardoltriene
 53 53  0  0  0  0  0  0  0  0999 V2000
    9.0419    0.3733    1.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9597    0.0642    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.9678   -0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082    1.3288    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    1.0378   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    1.3763   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    0.1400   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.1920    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.3141    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597   -2.3015    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.9707   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -1.3463   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    0.0157   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.5273   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.3978    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.1750    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7747   -0.2217   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0576    0.2866   -1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8649   -0.0716   -2.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5704    1.1812   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8148    1.5824    0.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2931    2.4758    1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    1.0746    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    1.3431    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4419   -0.2890    2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4728   -0.8823    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451    0.5293   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0071    1.9055   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118    1.8318    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    0.5271   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    1.9805   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    2.0014    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -0.4555   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488    0.5088    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.9220    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -1.0077    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -3.0600    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -3.0123   -0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457   -2.9704   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.4029   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.3931   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7988   -2.0136   -0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.0134    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.7607   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    1.5427   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9331    0.5475   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -0.4894    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.3903   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3837   -0.9347   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4637   -0.8815   -2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    1.5680   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2043    2.9005    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    1.3569    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-(8,11,14-Pentadecatrienyl)-1,3-benzenediol	HMDB
5-(8Z,11Z,14-Pentadecatrienyl)resorcinol	HMDB
5-(Pentadeca-8,11,14-trien-1-yl)resorcinol	HMDB
5-Pentadecatrienyl resorcinol	HMDB
5-[(8Z,11Z)-Pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol	HMDB
Cardol triene	HMDB
PDCTR	MeSH
5-(8(Z),11(Z),14-Pentadecatrienyl)resorcinol	MeSH
5-(8,11,14-Pentadecatrienyl)resorcinol	MeSH

Chemical Formula

C₂₁H₃₀O₂

Average Molecular Weight

314.4617

Monoisotopic Molecular Weight

314.224580204

IUPAC Name

5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

Traditional Name

5-[(8E,11E)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol

CAS Registry Number

79473-24-8

SMILES

OC1=CC(CCCCCCC\C=C\C\C=C\CC=C)=CC(O)=C1

InChI Identifier

InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4+,8-7+

InChI Key

OOXBEOHCOCMKAC-AOSYACOCSA-N

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038533)

Cellular substructure

Membrane (HMDB: HMDB0038533)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038533)

Source

Exogenous

Food

Food (HMDB: HMDB0038533)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0038533)

Not Available

Nutrient (HMDB: HMDB0038533)

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	0.007 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00032 g/L	ALOGPS
logP	7.21	ALOGPS
logP	7.08	ChemAxon
logS	-6	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	12	ChemAxon
Refractivity	101.75 m³·mol⁻¹	ChemAxon
Polarizability	38.44 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]+	184.831	31661259
DarkChem	[M-H]-	186.186	31661259
DeepCCS	[M+H]+	185.644	30932474
DeepCCS	[M-H]-	183.286	30932474
DeepCCS	[M-2H]-	216.175	30932474
DeepCCS	[M+Na]+	191.737	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.7	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cardoltriene	OC1=CC(CCCCCCC\C=C\C\C=C\CC=C)=CC(O)=C1	3797.8	Standard polar	33892256
Cardoltriene	OC1=CC(CCCCCCC\C=C\C\C=C\CC=C)=CC(O)=C1	2553.9	Standard non polar	33892256
Cardoltriene	OC1=CC(CCCCCCC\C=C\C\C=C\CC=C)=CC(O)=C1	2808.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cardoltriene,1TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C)=C1	2739.8	Semi standard non polar	33892256
Cardoltriene,2TMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1	2681.4	Semi standard non polar	33892256
Cardoltriene,1TBDMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1	2981.1	Semi standard non polar	33892256
Cardoltriene,2TBDMS,isomer #1	C=CC/C=C/C/C=C/CCCCCCCC1=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1	3149.8	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 - Cardoltriene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-1910000000-84df5e72e8be310ae1ca	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cardoltriene GC-MS (2 TMS) - 70eV, Positive	splash10-00r6-5932400000-7d85187e79664251b68d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cardoltriene 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 - Cardoltriene 10V, Positive-QTOF	splash10-014i-0129000000-9a50e057e9ad743c4934	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 20V, Positive-QTOF	splash10-0ldl-5792000000-4523e921d08ec67ebfb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 40V, Positive-QTOF	splash10-0f6x-9870000000-0ac1ab18a2798fed7fd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 10V, Negative-QTOF	splash10-03di-0009000000-08bf349e89c52fe031f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 20V, Negative-QTOF	splash10-03di-0019000000-ef9771d85d5adc5135df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 40V, Negative-QTOF	splash10-00dv-3590000000-d34cbda7256f93474b2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 10V, Positive-QTOF	splash10-002f-2290000000-98130ebb7c0640fb082d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 20V, Positive-QTOF	splash10-0006-9650000000-17202c309ad87c363dfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 40V, Positive-QTOF	splash10-00vl-7900000000-7fb6834aae2b5a6e8e96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 10V, Negative-QTOF	splash10-03di-0009000000-2514638890974c4f71f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 20V, Negative-QTOF	splash10-03di-0129000000-082f9b162d725dd46aa1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardoltriene 40V, Negative-QTOF	splash10-0079-2941000000-3f83f0dde2a3c8960ad8	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017918

KNApSAcK ID

C00055054

Chemspider ID

4944517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440219

PDB ID

Not Available

ChEBI ID

52680

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1869161

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 Cardoltriene (HMDB0038533)

MOL for HMDB0038533 (Cardoltriene)

3D MOL for HMDB0038533 (Cardoltriene)

3D SDF for HMDB0038533 (Cardoltriene)

3D-SDF for HMDB0038533 (Cardoltriene)

PDB for HMDB0038533 (Cardoltriene)

3D PDB for HMDB0038533 (Cardoltriene)

SMILES for HMDB0038533 (Cardoltriene)

INCHI for HMDB0038533 (Cardoltriene)

Structure for HMDB0038533 (Cardoltriene)

3D Structure for HMDB0038533 (Cardoltriene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra