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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:23:23 UTC

Update Date

2022-03-07 02:55:38 UTC

HMDB ID

HMDB0038105

Secondary Accession Numbers

HMDB38105

Metabolite Identification

Common Name

Isolinderanolide

Description

Isolinderanolide 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. Isolinderanolide has been detected, but not quantified in, several different foods, such as red tea, black tea, fruits, herbal tea, and herbs and spices. This could make isolinderanolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isolinderanolide.

Structure

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

HMDB0038105
     RDKit          3D
Isolinderanolide
 60 60  0  0  0  0  0  0  0  0999 V2000
    9.4836   -1.3462   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -1.0161    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435    0.0064    1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    0.3803    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    1.2653    2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -0.4497    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -0.2124    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.0033    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    1.7987   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.9829   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.5315   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    1.7085   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.2814    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.4834   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    0.0565   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    1.2562    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    1.0764    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.4830    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.8814   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -1.3012   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -1.3040    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -2.2482    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -1.6534    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -2.5930    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4214   -0.8227   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470   -2.1529   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -0.9564   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.6346    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.6598    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.7855   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.9747   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    0.0766   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    1.5255   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.0135   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.2343   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    2.3263    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.3220   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.7998    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    2.2686    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.3581   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.1543   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -0.6802   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.4452    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    1.9271   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    1.8773    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    0.4402    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    2.0583    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    1.1477   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5520    0.5778    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.6376    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.8358   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016   -2.2696   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897   -0.5477   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969   -1.7049   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3164   -0.3059    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1080   -1.7967    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2881   -3.2237    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -2.4626    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -2.1196   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -2.3612    1.9314 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  1  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
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
M  END


  Mrv0541 02241217212D          

 24 24  0  0  0  0            999 V2000
   -5.0172    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -0.6883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786    0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5361   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0814   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -0.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653   -1.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183   -0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    1.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    1.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038105

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O3/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/h17,20,22H,2-16H2,1H3/b19-17-

> <INCHI_KEY>
HFEZVKMFKXUREP-ZPHPHTNESA-N

> <FORMULA>
C21H36O3

> <MOLECULAR_WEIGHT>
336.5087

> <EXACT_MASS>
336.266445018

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1454538341073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

> <ALOGPS_LOGP>
7.36

> <JCHEM_LOGP>
6.745998268000001

> <ALOGPS_LOGS>
-6.10

> <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>
100.74369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038105
     RDKit          3D
Isolinderanolide
 60 60  0  0  0  0  0  0  0  0999 V2000
    9.4836   -1.3462   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -1.0161    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435    0.0064    1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    0.3803    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    1.2653    2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -0.4497    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -0.2124    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.0033    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    1.7987   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.9829   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.5315   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    1.7085   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.2814    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.4834   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    0.0565   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    1.2562    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    1.0764    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.4830    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.8814   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -1.3012   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -1.3040    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -2.2482    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -1.6534    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -2.5930    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4214   -0.8227   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470   -2.1529   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -0.9564   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.6346    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.6598    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.7855   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.9747   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    0.0766   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    1.5255   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.0135   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.2343   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    2.3263    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.3220   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.7998    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    2.2686    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.3581   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.1543   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -0.6802   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.4452    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    1.9271   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    1.8773    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    0.4402    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    2.0583    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    1.1477   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5520    0.5778    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.6376    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.8358   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016   -2.2696   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897   -0.5477   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969   -1.7049   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3164   -0.3059    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1080   -1.7967    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2881   -3.2237    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -2.4626    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -2.1196   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -2.3612    1.9314 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  1  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
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  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      -9.365   3.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.156   2.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.156   1.281   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.365   0.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.365  -1.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.856  -0.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.400   0.528   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.890   0.829   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.833  -0.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.320   0.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.415  -1.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.867  -2.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810  -3.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.301  -3.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.152  -1.890   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.662  -1.586   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.719  -2.795   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.229  -2.491   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.681  -0.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.194  -0.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.647   0.829   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.738   2.038   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.229   2.038   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.647   3.247   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    3   20   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24    2   22                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038105
HETATM    1  C1  UNL     1       9.484  -1.346  -0.670  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.469  -1.016   0.130  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.443   0.006   1.082  1.00  0.00           O  
HETATM    4  C3  UNL     1       7.110   0.380   1.341  1.00  0.00           C  
HETATM    5  O2  UNL     1       6.722   1.265   2.141  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.281  -0.450   0.510  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.050  -0.212   0.107  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.304   1.003   0.466  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.920   1.799  -0.779  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.059   0.983  -1.686  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.773   0.531  -1.047  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.953   1.708  -0.617  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.356   1.281   0.038  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.210   0.483  -0.867  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.486   0.057  -0.130  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.248   1.256   0.302  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.524   1.076   1.014  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.696   0.483   0.355  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.638  -0.881  -0.209  1.00  0.00           C  
HETATM   20  C18 UNL     1      -7.021  -1.301  -0.743  1.00  0.00           C  
HETATM   21  C19 UNL     1      -8.067  -1.304   0.322  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.751  -2.248   1.461  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.129  -1.653   0.199  1.00  0.00           C  
HETATM   24  O3  UNL     1       7.054  -2.593   1.221  1.00  0.00           O  
HETATM   25  H1  UNL     1      10.421  -0.823  -0.647  1.00  0.00           H  
HETATM   26  H2  UNL     1       9.347  -2.153  -1.345  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.580  -0.956  -0.517  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.731   1.635   1.241  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.314   0.660   0.914  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.525   2.785  -0.529  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.887   1.975  -1.320  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.624   0.077  -1.985  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.840   1.525  -2.623  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.202   0.014  -1.874  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.918  -0.234  -0.273  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.481   2.326   0.138  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.742   2.322  -1.506  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.091   0.800   0.994  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.835   2.269   0.313  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.726  -0.358  -1.356  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.563   1.154  -1.705  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.975  -0.680  -0.746  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.146  -0.445   0.849  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.378   1.927  -0.596  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.580   1.877   0.990  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.326   0.440   1.954  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.844   2.058   1.500  1.00  0.00           H  
HETATM   48  H24 UNL     1      -6.095   1.148  -0.477  1.00  0.00           H  
HETATM   49  H25 UNL     1      -6.552   0.578   1.117  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.177  -1.638   0.412  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.049  -0.836  -1.185  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.902  -2.270  -1.235  1.00  0.00           H  
HETATM   53  H29 UNL     1      -7.290  -0.548  -1.493  1.00  0.00           H  
HETATM   54  H30 UNL     1      -8.997  -1.705  -0.147  1.00  0.00           H  
HETATM   55  H31 UNL     1      -8.316  -0.306   0.677  1.00  0.00           H  
HETATM   56  H32 UNL     1      -8.108  -1.797   2.416  1.00  0.00           H  
HETATM   57  H33 UNL     1      -8.288  -3.224   1.363  1.00  0.00           H  
HETATM   58  H34 UNL     1      -6.685  -2.463   1.559  1.00  0.00           H  
HETATM   59  H35 UNL     1       6.858  -2.120  -0.751  1.00  0.00           H  
HETATM   60  H36 UNL     1       7.700  -2.361   1.931  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   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   56   57   58
CONECT   23   24   59
CONECT   24   60
END

HMDB0038105
     RDKit          3D
Isolinderanolide
 60 60  0  0  0  0  0  0  0  0999 V2000
    9.4836   -1.3462   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691   -1.0161    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435    0.0064    1.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    0.3803    1.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    1.2653    2.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806   -0.4497    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -0.2124    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.0033    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    1.7987   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590    0.9829   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.5315   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    1.7085   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    1.2814    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    0.4834   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864    0.0565   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484    1.2562    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    1.0764    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963    0.4830    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -0.8814   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -1.3012   -0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -1.3040    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7514   -2.2482    1.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1288   -1.6534    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -2.5930    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4214   -0.8227   -0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470   -2.1529   -1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5795   -0.9564   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312    1.6346    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.6598    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250    2.7855   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.9747   -1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    0.0766   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    1.5255   -2.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.0135   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.2343   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    2.3263    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    2.3220   -1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.7998    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354    2.2686    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -0.3581   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    1.1543   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -0.6802   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.4452    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783    1.9271   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799    1.8773    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    0.4402    1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440    2.0583    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    1.1477   -0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5520    0.5778    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -1.6376    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -0.8358   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016   -2.2696   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2897   -0.5477   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9969   -1.7049   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3164   -0.3059    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1080   -1.7967    2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2881   -3.2237    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6846   -2.4626    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576   -2.1196   -0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -2.3612    1.9314 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  1  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
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₆O₃

Average Molecular Weight

336.5087

Monoisotopic Molecular Weight

336.266445018

IUPAC Name

(3Z)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

Traditional Name

(3Z)-3-hexadecylidene-4-hydroxy-5-methylideneoxolan-2-one

CAS Registry Number

139559-06-1

SMILES

CCCCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O

InChI Identifier

InChI=1S/C21H36O3/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/h17,20,22H,2-16H2,1H3/b19-17-

InChI Key

HFEZVKMFKXUREP-ZPHPHTNESA-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

Cellular substructure

Membrane (HMDB: HMDB0038105)
Cell membrane (HMDB: HMDB0038105)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038105)

Source

Exogenous

Exogenous (HMDB: HMDB0038105)

Food

Food (HMDB: HMDB0038105)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038105)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Emulsifier (HMDB: HMDB0038105)

Biological role

Nutrient (HMDB: HMDB0038105)

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	0.11 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	0.00027 g/L	ALOGPS
logP	7.36	ALOGPS
logP	6.75	ChemAxon
logS	-6.1	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	14	ChemAxon
Refractivity	100.74 m³·mol⁻¹	ChemAxon
Polarizability	43.15 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]+	189.941	31661259
DarkChem	[M-H]-	188.934	31661259
DeepCCS	[M+H]+	190.425	30932474
DeepCCS	[M-H]-	187.982	30932474
DeepCCS	[M-2H]-	221.078	30932474
DeepCCS	[M+Na]+	196.768	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	198.3	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	193.2	32859911
AllCCS	[M+HCOO]-	195.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.34 minutes	32390414
Predicted by Siyang on May 30, 2022	24.7231 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3422.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	645.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	332.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	616.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1108.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	988.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	141.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2305.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	691.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2067.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	813.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	579.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	729.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	599.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isolinderanolide	CCCCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O	3367.9	Standard polar	33892256
Isolinderanolide	CCCCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O	2511.7	Standard non polar	33892256
Isolinderanolide	CCCCCCCCCCCCCCC\C=C1\C(O)C(=C)OC1=O	2661.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isolinderanolide,1TMS,isomer #1	C=C1OC(=O)/C(=C\CCCCCCCCCCCCCCC)C1O[Si](C)(C)C	2689.5	Semi standard non polar	33892256
Isolinderanolide,1TBDMS,isomer #1	C=C1OC(=O)/C(=C\CCCCCCCCCCCCCCC)C1O[Si](C)(C)C(C)(C)C	2952.2	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 - Isolinderanolide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-6691000000-a40b60038aac93ccf077	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolinderanolide GC-MS (1 TMS) - 70eV, Positive	splash10-0079-7249000000-b1516474c1b34a115a1f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isolinderanolide 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 - Isolinderanolide 10V, Positive-QTOF	splash10-000i-1129000000-7abc5bf1e7cac791840f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 20V, Positive-QTOF	splash10-009i-2492000000-f6b861bfb65a0ea4cd49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 40V, Positive-QTOF	splash10-052o-8970000000-1ccba1030c4f653e791c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 10V, Negative-QTOF	splash10-000i-0019000000-f71d476d94dd92b64866	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 20V, Negative-QTOF	splash10-000l-2196000000-079bcffcfef568a40776	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 40V, Negative-QTOF	splash10-066r-9050000000-976d33058963c64a1eb8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 10V, Negative-QTOF	splash10-000i-0009000000-2d1f27fd1f53e7ee24d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 20V, Negative-QTOF	splash10-000f-9035000000-861a2582cb3e596a0103	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 40V, Negative-QTOF	splash10-05mo-9183000000-a3ee05f6d23700e45680	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 10V, Positive-QTOF	splash10-000i-0019000000-c8b357d7ac5d2393c052	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 20V, Positive-QTOF	splash10-029i-4597000000-3ea3aa3cb05696f21b8b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isolinderanolide 40V, Positive-QTOF	splash10-052f-9300000000-9e0fc44bec5d499b8908	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

FDB017328

KNApSAcK ID

C00058525

Chemspider ID

35014505

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24991154

PDB ID

Not Available

ChEBI ID

166559

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1865821

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 Isolinderanolide (HMDB0038105)

MOL for HMDB0038105 (Isolinderanolide)

3D MOL for HMDB0038105 (Isolinderanolide)

3D SDF for HMDB0038105 (Isolinderanolide)

3D-SDF for HMDB0038105 (Isolinderanolide)

PDB for HMDB0038105 (Isolinderanolide)

3D PDB for HMDB0038105 (Isolinderanolide)

SMILES for HMDB0038105 (Isolinderanolide)

INCHI for HMDB0038105 (Isolinderanolide)

Structure for HMDB0038105 (Isolinderanolide)

3D Structure for HMDB0038105 (Isolinderanolide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra