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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:04 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030482

Secondary Accession Numbers

HMDB30482

Metabolite Identification

Common Name

Cardanolmonoene

Description

Cardanolmonoene belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Cardanolmonoene is found, on average, in the highest concentration within a few different foods, such as pacific cods (Gadus macrocephalus), gadiformes (Gadiformes), and pink salmons (Oncorhynchus gorbuscha) and in a lower concentration in pacific halibuts (Hippoglossus stenolepis), pacific rockfishes (Sebastes), and pacific ocean perches (Sebastes alutus). Cardanolmonoene has also been detected, but not quantified in, several different foods, such as garden onion (var.), sheefishes (Stenodus leucichthys), turmerics (Curcuma longa), feijoas (Feijoa sellowiana), and kefir. This could make cardanolmonoene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cardanolmonoene.

Structure

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

HMDB0030482
     RDKit          3D
Cardanolmonoene
 56 56  0  0  0  0  0  0  0  0999 V2000
   -6.4822    3.0609   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    2.7021    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    1.5425    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    1.1197    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -0.0298    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2395    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.3328   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -2.2193   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -3.3339   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -3.7447   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -2.6082   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.0972   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.9573   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -1.4021   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -0.3026    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.8744    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.9616    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    2.0923    2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    3.0909    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    3.0135    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.0516   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.8810   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517    3.9337    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    3.2842   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353    2.1627   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    3.5734    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    2.3298    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    1.8808   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124    0.7377   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.9972    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.9614    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.3096    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.3116   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -1.5887    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.0313   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -3.2803   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -1.2860   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -3.0273   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -4.2079   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -4.1272    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -4.5740   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.9587    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -1.8122    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -2.9302   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.6727   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.1410   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -0.5579   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.7408    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -2.2279   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.7577    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0216   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.1515    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.1385    3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    3.9622    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    4.8487   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    1.8136   -1.1610 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  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
M  END


  Mrv0541 05061305152D          

 22 22  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    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  2  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
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030482

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC\C=C\CCCCCCCC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7+

> <INCHI_KEY>
YLKVIMNNMLKUGJ-BQYQJAHWSA-N

> <FORMULA>
C21H34O

> <MOLECULAR_WEIGHT>
302.4941

> <EXACT_MASS>
302.26096571

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25256786804455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(8E)-pentadec-8-en-1-yl]phenol

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
8.045141537

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105147601678176

> <JCHEM_PKA_STRONGEST_BASIC>
-5.478421324745946

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
98.6107

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(8E)-pentadec-8-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030482
     RDKit          3D
Cardanolmonoene
 56 56  0  0  0  0  0  0  0  0999 V2000
   -6.4822    3.0609   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    2.7021    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    1.5425    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    1.1197    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -0.0298    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2395    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.3328   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -2.2193   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -3.3339   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -3.7447   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -2.6082   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.0972   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.9573   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -1.4021   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -0.3026    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.8744    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.9616    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    2.0923    2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    3.0909    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    3.0135    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.0516   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.8810   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517    3.9337    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    3.2842   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353    2.1627   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    3.5734    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    2.3298    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    1.8808   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124    0.7377   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.9972    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.9614    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.3096    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.3116   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -1.5887    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.0313   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -3.2803   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -1.2860   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -3.0273   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -4.2079   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -4.1272    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -4.5740   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.9587    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -1.8122    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -2.9302   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.6727   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.1410   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -0.5579   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.7408    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -2.2279   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.7577    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0216   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.1515    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.1385    3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    3.9622    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    4.8487   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    1.8136   -1.1610 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  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.673  -5.390   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   16                                                       
CONECT   15   17   18                                                       
CONECT   16   14   20                                                       
CONECT   17   15   20                                                       
CONECT   18   15   21                                                       
CONECT   19   20   21                                                       
CONECT   20   16   17   19                                                  
CONECT   21   18   19   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0030482
HETATM    1  C1  UNL     1      -6.482   3.061  -0.310  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.370   2.702   0.679  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.611   1.542   0.081  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.480   1.120   1.005  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.717  -0.030   0.426  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.566  -1.240   0.197  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.740  -2.333  -0.377  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.445  -2.219  -0.636  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.649  -3.334  -1.211  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.480  -3.745  -0.305  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.433  -2.608  -0.046  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.054  -2.097  -1.300  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.017  -0.957  -1.073  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.137  -1.402  -0.178  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.138  -0.303   0.083  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.551   0.874   0.730  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.509   0.962   2.120  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.945   2.092   2.674  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.444   3.091   1.866  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.480   3.014   0.484  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.960   4.052  -0.269  1.00  0.00           O  
HETATM   22  C21 UNL     1       4.046   1.881  -0.066  1.00  0.00           C  
HETATM   23  H1  UNL     1      -7.052   3.934   0.035  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.029   3.284  -1.301  1.00  0.00           H  
HETATM   25  H3  UNL     1      -7.135   2.163  -0.419  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.740   3.573   0.875  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.872   2.330   1.598  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.155   1.881  -0.884  1.00  0.00           H  
HETATM   29  H7  UNL     1      -5.312   0.738  -0.143  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.775   1.997   1.049  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.827   0.961   2.032  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.903  -0.310   1.116  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.272   0.312  -0.531  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.972  -1.589   1.165  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.383  -1.031  -0.546  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.213  -3.280  -0.600  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.940  -1.286  -0.425  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.265  -3.027  -2.197  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.334  -4.208  -1.413  1.00  0.00           H  
HETATM   40  H18 UNL     1       0.083  -4.127   0.664  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.074  -4.574  -0.732  1.00  0.00           H  
HETATM   42  H20 UNL     1       2.153  -2.959   0.717  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.826  -1.812   0.476  1.00  0.00           H  
HETATM   44  H22 UNL     1       2.505  -2.930  -1.858  1.00  0.00           H  
HETATM   45  H23 UNL     1       1.212  -1.673  -1.923  1.00  0.00           H  
HETATM   46  H24 UNL     1       2.410  -0.141  -0.583  1.00  0.00           H  
HETATM   47  H25 UNL     1       3.346  -0.558  -2.031  1.00  0.00           H  
HETATM   48  H26 UNL     1       3.769  -1.741   0.790  1.00  0.00           H  
HETATM   49  H27 UNL     1       4.676  -2.228  -0.686  1.00  0.00           H  
HETATM   50  H28 UNL     1       5.963  -0.758   0.684  1.00  0.00           H  
HETATM   51  H29 UNL     1       5.593   0.022  -0.876  1.00  0.00           H  
HETATM   52  H30 UNL     1       4.916   0.151   2.725  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.924   2.138   3.754  1.00  0.00           H  
HETATM   54  H32 UNL     1       3.009   3.962   2.339  1.00  0.00           H  
HETATM   55  H33 UNL     1       3.512   4.849  -0.573  1.00  0.00           H  
HETATM   56  H34 UNL     1       4.077   1.814  -1.161  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16   50   51
CONECT   16   17   17   22
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   20   54
CONECT   20   21   22   22
CONECT   21   55
CONECT   22   56
END

HMDB0030482
     RDKit          3D
Cardanolmonoene
 56 56  0  0  0  0  0  0  0  0999 V2000
   -6.4822    3.0609   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3699    2.7021    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    1.5425    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4803    1.1197    1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -0.0298    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.2395    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -2.3328   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -2.2193   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487   -3.3339   -1.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803   -3.7447   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330   -2.6082   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537   -2.0972   -1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -0.9573   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -1.4021   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -0.3026    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    0.8744    0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.9616    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    2.0923    2.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441    3.0909    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    3.0135    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.0516   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457    1.8810   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0517    3.9337    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    3.2842   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353    2.1627   -0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403    3.5734    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8724    2.3298    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548    1.8808   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124    0.7377   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    1.9972    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267    0.9614    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -0.3096    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.3116   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719   -1.5887    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827   -1.0313   -0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -3.2803   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401   -1.2860   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650   -3.0273   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -4.2079   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -4.1272    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -4.5740   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.9587    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -1.8122    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -2.9302   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -1.6727   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097   -0.1410   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463   -0.5579   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -1.7408    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -2.2279   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -0.7577    0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0216   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.1515    2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9237    2.1385    3.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    3.9622    2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    4.8487   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775    1.8136   -1.1610 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  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  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(8-Pentadecenyl)-(Z)-phenol	HMDB
3-(8-Pentadecenyl)phenol	HMDB
Anacardol	HMDB
Cardanol15:1	HMDB
Ginkgol	HMDB

Chemical Formula

C₂₁H₃₄O

Average Molecular Weight

302.4941

Monoisotopic Molecular Weight

302.26096571

IUPAC Name

3-[(8E)-pentadec-8-en-1-yl]phenol

Traditional Name

3-[(8E)-pentadec-8-en-1-yl]phenol

CAS Registry Number

501-26-8

SMILES

CCCCCC\C=C\CCCCCCCC1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7+

InChI Key

YLKVIMNNMLKUGJ-BQYQJAHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

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: HMDB0030482)

Cellular substructure

Membrane (HMDB: HMDB0030482)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030482)

Source

Endogenous

Endogenous (HMDB: HMDB0030482)

Plant

Plant (HMDB: HMDB0030482)

Exogenous

Food

Food (HMDB: HMDB0030482)

Animal origin

Poultry

Ostrich (FooDB: FOOD00422)
Emu (FooDB: FOOD00360)
Turkey (FooDB: FOOD00494)
Chicken (FooDB: FOOD00329)

Bovine

Bison (FooDB: FOOD00301)

Venison

Elk (FooDB: FOOD00359)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Cabbage

Tuber

Sweet potato (FooDB: FOOD00092)

Fruit vegetable

Mushroom

Gourd

Cucumber (FooDB: FOOD00065)
Yellow zucchini (FooDB: FOOD00876)

Quinoa (FooDB: FOOD00441)

Oilseed crop

Soybean oil (FooDB: FOOD00914)
Coconut oil (FooDB: FOOD00941)

Nut

Cereal and cereal product

Cereal

Leavened bread

Rye bread (FooDB: FOOD00809)

Fruit

Tropical fruit

Berry

Black raisin (FooDB: FOOD00968)

Aquatic origin

Fish

Pacific cod (FooDB: FOOD00337)
Hippoglossus (Common halibut) (FooDB: FOOD00375)
Pacific rockfish (FooDB: FOOD00426)
Orange roughy (FooDB: FOOD00448)
Pink salmon (FooDB: FOOD00450)
Sockeye salmon (FooDB: FOOD00453)
Sheefish (FooDB: FOOD00472)
Swordfish (FooDB: FOOD00487)
Yellowfin tuna (FooDB: FOOD00511)
Pollock (FooDB: FOOD00513)
Atlantic halibut (FooDB: FOOD00516)
Pacific halibut (FooDB: FOOD00517)
Flatfish (FooDB: FOOD00535)
Gadiformes (FooDB: FOOD00580)
Lemon sole (FooDB: FOOD00583)
Pacific ocean perch (FooDB: FOOD00598)
True sole (FooDB: FOOD00604)
Cichlidae (Tilapia) (FooDB: FOOD00699)
Haddock (FooDB: FOOD00374)
Norway haddock (FooDB: FOOD00588)

Mollusk

Eastern oyster (FooDB: FOOD00356)

Crustacean

Bivalvia

Clam (FooDB: FOOD00952)

Milk and milk product

Other milk product

Cream (FooDB: FOOD00650)
Almond milk (FooDB: FOOD00937)

Fermented milk product

Fermented milk

Kefir (FooDB: FOOD00691)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Biological role

antitumor (HMDB: HMDB0030482)

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	0.0016 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	3.4e-05 g/L	ALOGPS
logP	8.76	ALOGPS
logP	8.05	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	98.61 m³·mol⁻¹	ChemAxon
Polarizability	40.25 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]+	180.842	31661259
DarkChem	[M-H]-	184.68	31661259
DeepCCS	[M+H]+	185.619	30932474
DeepCCS	[M-H]-	183.072	30932474
DeepCCS	[M-2H]-	216.272	30932474
DeepCCS	[M+Na]+	192.242	30932474
AllCCS	[M+H]+	184.0	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.8	32859911
AllCCS	[M+Na]+	187.6	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	190.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cardanolmonoene	CCCCCC\C=C\CCCCCCCC1=CC(O)=CC=C1	3234.2	Standard polar	33892256
Cardanolmonoene	CCCCCC\C=C\CCCCCCCC1=CC(O)=CC=C1	2409.7	Standard non polar	33892256
Cardanolmonoene	CCCCCC\C=C\CCCCCCCC1=CC(O)=CC=C1	2506.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cardanolmonoene,1TMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C)=C1	2469.6	Semi standard non polar	33892256
Cardanolmonoene,1TBDMS,isomer #1	CCCCCC/C=C/CCCCCCCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	2717.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cardanolmonoene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adi-4920000000-21cc31e8dd72fa3132bb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cardanolmonoene GC-MS (1 TMS) - 70eV, Positive	splash10-0adi-6925000000-69832e6d5b4985aee96a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cardanolmonoene 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 - Cardanolmonoene 10V, Positive-QTOF	splash10-0udi-0119000000-0e9570cefa21ef6c3eba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 20V, Positive-QTOF	splash10-0udj-6953000000-0acecc39e8a5d9e80c66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 40V, Positive-QTOF	splash10-0006-9840000000-517b60b15958b2ce409e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 10V, Negative-QTOF	splash10-0udi-0009000000-0d35362553aa46ba8b22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 20V, Negative-QTOF	splash10-0udi-0019000000-3c27a1c3658d3f613fce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 40V, Negative-QTOF	splash10-0pbi-4591000000-9197497c9b22c5c35cf2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 10V, Negative-QTOF	splash10-0udi-0009000000-a473527cba56f1b6d74a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 20V, Negative-QTOF	splash10-0udi-0009000000-91fab2ed47644a53ca94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 40V, Negative-QTOF	splash10-0a4i-2910000000-7a2c32c780f1d0e3f5c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 10V, Positive-QTOF	splash10-0udi-1119000000-085f0cfe9273ca6c1780	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 20V, Positive-QTOF	splash10-0udl-9534000000-123768fb8d4cb09ee3d7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cardanolmonoene 40V, Positive-QTOF	splash10-05ox-9200000000-0a8bd64db86853155b8c	2021-09-24	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

FDB002351

KNApSAcK ID

C00002643

Chemspider ID

4474945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315696

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1820331

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 Cardanolmonoene (HMDB0030482)

MOL for HMDB0030482 (Cardanolmonoene)

3D MOL for HMDB0030482 (Cardanolmonoene)

3D SDF for HMDB0030482 (Cardanolmonoene)

3D-SDF for HMDB0030482 (Cardanolmonoene)

PDB for HMDB0030482 (Cardanolmonoene)

3D PDB for HMDB0030482 (Cardanolmonoene)

SMILES for HMDB0030482 (Cardanolmonoene)

INCHI for HMDB0030482 (Cardanolmonoene)

Structure for HMDB0030482 (Cardanolmonoene)

3D Structure for HMDB0030482 (Cardanolmonoene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra