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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:20 UTC

Update Date

2022-03-07 02:55:37 UTC

HMDB ID

HMDB0038104

Secondary Accession Numbers

HMDB38104

Metabolite Identification

Common Name

Isolinderenolide

Description

Isolinderenolide belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Isolinderenolide has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, herbs and spices, herbal tea, and red tea. This could make isolinderenolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isolinderenolide.

Structure

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

HMDB0038104
     RDKit          3D
Isolinderenolide
 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.9303    2.9046   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    2.6353   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    3.1719   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037    2.3806   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    2.5752   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526    1.2361    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    0.0864    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.2262    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.4727    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.8037    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -2.0426   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -2.4312   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.3479   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.7657   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -2.0401   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -0.8055    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.2223    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -0.6374    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.4696    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    0.0940   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208    1.2411   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.4744   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934    1.6440    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    0.5993    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1634    3.6342   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7418    2.4174    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -0.6430    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.4158   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.2496   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    0.4378    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.3082    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.0756    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.9036    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -1.8425   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.8872    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -3.3256   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -2.6521    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.3571   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -1.2095   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.9171   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -2.6016   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -2.9403   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.2869   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.6000    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.0156   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.0696    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.9889    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.9623   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    1.2838    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -0.7433   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527   -0.2466    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.4791   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    0.9335   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    2.2920    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038    3.2417   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    2.9063    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731    2.1417    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   -0.1502    0.4027 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
  4  6  1  0
  6  7  2  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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23  2  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END


  Mrv0541 05061310132D          

 24 24  0  0  0  0            999 V2000
    8.1715    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7279    3.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715    6.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1715    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6005    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3149    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7439    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1728    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8873    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9075    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6018    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3554    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6880    3.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5270    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0749    2.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4950    2.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  2  2  0  0  0  0
 19 17  2  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038104

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C/CCCCCCCCC\C=C1\C(O)C(=C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h6-7,17,20,22H,2-5,8-16H2,1H3/b7-6-,19-17-

> <INCHI_KEY>
PBBONDCKOKLJIC-MJKSAKIDSA-N

> <FORMULA>
C21H34O3

> <MOLECULAR_WEIGHT>
334.4929

> <EXACT_MASS>
334.250794954

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.52354646464736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-[(11Z)-hexadec-11-en-1-ylidene]-4-hydroxy-5-methylideneoxolan-2-one

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.384076611333334

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.12805058116303

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.86557383740255

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6642440151797535

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.86029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-[(11Z)-hexadec-11-en-1-ylidene]-4-hydroxy-5-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038104
     RDKit          3D
Isolinderenolide
 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.9303    2.9046   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    2.6353   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    3.1719   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037    2.3806   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    2.5752   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526    1.2361    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    0.0864    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.2262    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.4727    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.8037    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -2.0426   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -2.4312   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.3479   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.7657   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -2.0401   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -0.8055    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.2223    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -0.6374    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.4696    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    0.0940   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208    1.2411   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.4744   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934    1.6440    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    0.5993    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1634    3.6342   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7418    2.4174    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -0.6430    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.4158   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.2496   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    0.4378    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.3082    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.0756    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.9036    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -1.8425   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.8872    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -3.3256   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -2.6521    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.3571   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -1.2095   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.9171   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -2.6016   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -2.9403   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.2869   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.6000    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.0156   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.0696    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.9889    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.9623   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    1.2838    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -0.7433   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527   -0.2466    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.4791   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    0.9335   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    2.2920    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038    3.2417   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    2.9063    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731    2.1417    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   -0.1502    0.4027 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
  4  6  1  0
  6  7  2  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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23  2  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  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      15.253  14.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.225   7.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.253  12.828   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.920  12.058   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.920  10.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.586   9.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.586   8.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.920   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.253   8.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.587   7.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.921   8.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.254   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.588   8.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.922   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.255   8.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.589   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.923   8.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.694   6.920   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.257   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.663   8.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.418   5.907   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      28.984   9.571   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      26.273   4.876   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      28.924   5.587   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   18                                                            
CONECT    3    1    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   19                                                       
CONECT   18    2   20   24                                                  
CONECT   19   17   20   21                                                  
CONECT   20   18   19   22                                                  
CONECT   21   19   23   24                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
CONECT   24   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038104
HETATM    1  C1  UNL     1      -8.930   2.905  -0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.668   2.635  -0.076  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.526   3.172  -0.626  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.404   2.381  -0.371  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.216   2.575  -0.723  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.853   1.236   0.407  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.239   0.086   0.598  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.938  -0.226   0.017  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.973  -0.473   1.165  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.585  -0.804   0.709  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.594  -2.043  -0.130  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.207  -2.431  -0.619  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.395  -1.348  -1.454  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.753  -1.766  -1.930  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.662  -2.040  -0.768  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.841  -0.805   0.133  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.749  -1.222   1.203  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.899  -0.637   1.411  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.391   0.470   0.617  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.702   0.094  -0.055  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.221   1.241  -0.884  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.473   2.474  -0.050  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.193   1.644   0.958  1.00  0.00           C  
HETATM   24  O3  UNL     1      -8.084   0.599   0.988  1.00  0.00           O  
HETATM   25  H1  UNL     1      -9.163   3.634  -1.124  1.00  0.00           H  
HETATM   26  H2  UNL     1      -9.742   2.417   0.137  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.742  -0.643   1.215  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.556   0.416  -0.760  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.031  -1.250  -0.476  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.939   0.438   1.824  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.333  -1.308   1.800  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.195   0.076   0.151  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.944  -0.904   1.601  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.179  -1.843  -1.060  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.002  -2.887   0.433  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.320  -3.326  -1.248  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.466  -2.652   0.244  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.453  -0.357  -0.958  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.229  -1.210  -2.374  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.218  -0.917  -2.514  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.717  -2.602  -2.652  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.396  -2.940  -0.205  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.668  -2.287  -1.236  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.806  -0.600   0.511  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.149  -0.016  -0.529  1.00  0.00           H  
HETATM   46  H22 UNL     1       3.404  -2.070   1.835  1.00  0.00           H  
HETATM   47  H23 UNL     1       5.545  -0.989   2.228  1.00  0.00           H  
HETATM   48  H24 UNL     1       4.744   0.962  -0.085  1.00  0.00           H  
HETATM   49  H25 UNL     1       5.689   1.284   1.361  1.00  0.00           H  
HETATM   50  H26 UNL     1       6.498  -0.743  -0.762  1.00  0.00           H  
HETATM   51  H27 UNL     1       7.453  -0.247   0.659  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.535   1.479  -1.701  1.00  0.00           H  
HETATM   53  H29 UNL     1       8.185   0.933  -1.325  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.253   2.292   0.714  1.00  0.00           H  
HETATM   55  H31 UNL     1       7.904   3.242  -0.743  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.571   2.906   0.384  1.00  0.00           H  
HETATM   57  H33 UNL     1      -7.073   2.142   1.940  1.00  0.00           H  
HETATM   58  H34 UNL     1      -7.883  -0.150   0.403  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   23
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   23
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   54   55   56
CONECT   23   24   57
CONECT   24   58
END

HMDB0038104
     RDKit          3D
Isolinderenolide
 58 58  0  0  0  0  0  0  0  0999 V2000
   -8.9303    2.9046   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6677    2.6353   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5256    3.1719   -0.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037    2.3806   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    2.5752   -0.7234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526    1.2361    0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394    0.0864    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382   -0.2262    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.4727    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.8037    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -2.0426   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074   -2.4312   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946   -1.3479   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -1.7657   -1.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617   -2.0401   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -0.8055    0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -1.2223    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993   -0.6374    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.4696    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019    0.0940   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208    1.2411   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    2.4744   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934    1.6440    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0842    0.5993    0.9876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1634    3.6342   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7418    2.4174    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7418   -0.6430    1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.4158   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.2496   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    0.4378    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.3082    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    0.0756    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436   -0.9036    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -1.8425   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -2.8872    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203   -3.3256   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662   -2.6521    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -0.3571   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287   -1.2095   -2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.9171   -2.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172   -2.6016   -2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -2.9403   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.2869   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8064   -0.6000    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1489   -0.0156   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.0696    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446   -0.9889    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    0.9623   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6887    1.2838    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983   -0.7433   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527   -0.2466    0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5355    1.4791   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    0.9335   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    2.2920    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9038    3.2417   -0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    2.9063    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0731    2.1417    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8830   -0.1502    0.4027 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
  4  6  1  0
  6  7  2  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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 23  2  1  0
  1 25  1  0
  1 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(11-Hexadecenylidene)dihydro-4-hydroxy-5-methylene-2(3H)-furanone	HMDB

Chemical Formula

C₂₁H₃₄O₃

Average Molecular Weight

334.4929

Monoisotopic Molecular Weight

334.250794954

IUPAC Name

(3Z)-3-[(11Z)-hexadec-11-en-1-ylidene]-4-hydroxy-5-methylideneoxolan-2-one

Traditional Name

(3Z)-3-[(11Z)-hexadec-11-en-1-ylidene]-4-hydroxy-5-methylideneoxolan-2-one

CAS Registry Number

139328-80-6

SMILES

CCCC\C=C/CCCCCCCCC\C=C1\C(O)C(=C)OC1=O

InChI Identifier

InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h6-7,17,20,22H,2-5,8-16H2,1H3/b7-6-,19-17-

InChI Key

PBBONDCKOKLJIC-MJKSAKIDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Enol ester
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038104)

Cellular substructure

Membrane (HMDB: HMDB0038104)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038104)

Source

Exogenous

Food

Food (HMDB: HMDB0038104)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038104)

Not Available

Nutrient (HMDB: HMDB0038104)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038104)

Emulsifier (HMDB: HMDB0038104)

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	0.17 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	0.0001 g/L	ALOGPS
logP	6.65	ALOGPS
logP	6.38	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	101.86 m³·mol⁻¹	ChemAxon
Polarizability	41.52 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]+	190.717	31661259
DarkChem	[M-H]-	188.188	31661259
DeepCCS	[M+H]+	194.156	30932474
DeepCCS	[M-H]-	191.798	30932474
DeepCCS	[M-2H]-	224.684	30932474
DeepCCS	[M+Na]+	200.249	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.7	32859911
AllCCS	[M+Na]+	196.4	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	193.6	32859911
AllCCS	[M+HCOO]-	195.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolinderenolide	CCCC\C=C/CCCCCCCCC\C=C1\C(O)C(=C)OC1=O	3304.1	Standard polar	33892256
Isolinderenolide	CCCC\C=C/CCCCCCCCC\C=C1\C(O)C(=C)OC1=O	2516.6	Standard non polar	33892256
Isolinderenolide	CCCC\C=C/CCCCCCCCC\C=C1\C(O)C(=C)OC1=O	2641.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolinderenolide,1TMS,isomer #1	C=C1OC(=O)/C(=C\CCCCCCCCC/C=C\CCCC)C1O[Si](C)(C)C	2673.0	Semi standard non polar	33892256
Isolinderenolide,1TBDMS,isomer #1	C=C1OC(=O)/C(=C\CCCCCCCCC/C=C\CCCC)C1O[Si](C)(C)C(C)(C)C	2922.9	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 - Isolinderenolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-003v-9662000000-a4707e2eee5f86b0761b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolinderenolide GC-MS (1 TMS) - 70eV, Positive	splash10-0079-7197000000-764aba2289787eca569b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolinderenolide 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 - Isolinderenolide 10V, Positive-QTOF	splash10-000i-1129000000-1a94fe45241e0179fb96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 20V, Positive-QTOF	splash10-00yr-2392000000-1c1a27e07ab59e7ab733	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 40V, Positive-QTOF	splash10-0536-9870000000-32c1a92e81a23b4e3b5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 10V, Negative-QTOF	splash10-001i-0019000000-2314dd30a117647793f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 20V, Negative-QTOF	splash10-01qi-2196000000-458c2d065a410d9333b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 40V, Negative-QTOF	splash10-066r-9050000000-18d30406652a8deb6ec1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 10V, Negative-QTOF	splash10-001i-0009000000-3b9bbceb7e7c6cb37f9a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 20V, Negative-QTOF	splash10-000x-9035000000-76bc3ba6c2cd7dc92731	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 40V, Negative-QTOF	splash10-0bvu-9282000000-ab84d2cb2eab7c39439d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 10V, Positive-QTOF	splash10-000i-1029000000-39e564efb3939b4c8958	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 20V, Positive-QTOF	splash10-0cdr-8598000000-9083d2b6d8e40243e932	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderenolide 40V, Positive-QTOF	splash10-0693-9300000000-d634507f3a073d49a411	2021-09-25	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

FDB017327

KNApSAcK ID

C00058530

Chemspider ID

35014504

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752302

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865811

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 Isolinderenolide (HMDB0038104)

MOL for HMDB0038104 (Isolinderenolide)

3D MOL for HMDB0038104 (Isolinderenolide)

3D SDF for HMDB0038104 (Isolinderenolide)

3D-SDF for HMDB0038104 (Isolinderenolide)

PDB for HMDB0038104 (Isolinderenolide)

3D PDB for HMDB0038104 (Isolinderenolide)

SMILES for HMDB0038104 (Isolinderenolide)

INCHI for HMDB0038104 (Isolinderenolide)

Structure for HMDB0038104 (Isolinderenolide)

3D Structure for HMDB0038104 (Isolinderenolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra