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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:16:59 UTC

Update Date

2022-03-07 02:56:42 UTC

HMDB ID

HMDB0040707

Secondary Accession Numbers

HMDB40707

Metabolite Identification

Common Name

Tokinolide A

Description

Tokinolide A, also known as 22-epimolvizarin or atemoyacin a, belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Tokinolide A has been detected, but not quantified in, green vegetables. This could make tokinolide a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Tokinolide A.

Structure

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


  Mrv0541 02241216002D          

 28 32  0  0  0  0            999 V2000
    3.0055    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  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  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0040707
     RDKit          3D
Tokinolide A
 56 60  0  0  0  0  0  0  0  0999 V2000
    6.0769    2.6721    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    1.8492    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.4916    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -0.4568   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.1453   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.0770    0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.0419   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.0372    0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.3176   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.9799   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -2.3942   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -3.0154   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -2.4144   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -0.9430   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.8102    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -0.6973   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.0027   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -3.0493   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -3.1268    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -2.2149    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -2.0827    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.0597    2.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.7490    2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.0432    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.0605    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    1.8193    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    3.3196    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    4.1692    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    3.1391   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.4261    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678    2.0059    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    2.3849   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    1.8947    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877    0.6024   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190    0.0701    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -1.4696   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -2.5147   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.9444   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -4.1063   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.6764    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -3.0394   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7692   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -0.3440   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.0461   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.2963   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -1.7836   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -3.7241   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -3.8811    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    1.4935    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    1.7435   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    1.7604    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    3.5021    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    3.5076    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    3.5850    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    5.1286    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212    4.3164   -0.6773 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  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  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 10  5  1  0
 20 13  1  0
 14  9  1  0
 20 15  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  1  0
M  END


  Mrv0541 02241216002D          

 28 32  0  0  0  0            999 V2000
    3.0055    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545    1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9680    1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170    0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279    0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055    1.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1792    1.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -0.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5404   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7889   -1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -1.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658   -1.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  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  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040707

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+

> <INCHI_KEY>
UHSPLLCHEOVMGH-BUOZRGFLSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.83136296684563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.516222130666668

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8466161868076165

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
110.4212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040707
     RDKit          3D
Tokinolide A
 56 60  0  0  0  0  0  0  0  0999 V2000
    6.0769    2.6721    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    1.8492    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.4916    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -0.4568   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.1453   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.0770    0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.0419   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.0372    0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.3176   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.9799   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -2.3942   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -3.0154   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -2.4144   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -0.9430   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.8102    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -0.6973   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.0027   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -3.0493   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -3.1268    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -2.2149    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -2.0827    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.0597    2.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.7490    2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.0432    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.0605    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    1.8193    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    3.3196    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    4.1692    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    3.1391   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.4261    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678    2.0059    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    2.3849   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    1.8947    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877    0.6024   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190    0.0701    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -1.4696   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -2.5147   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.9444   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -4.1063   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.6764    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -3.0394   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7692   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -0.3440   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.0461   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.2963   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -1.7836   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -3.7241   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -3.8811    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    1.4935    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    1.7435   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    1.7604    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    3.5021    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    3.5076    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    3.5850    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    5.1286    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212    4.3164   -0.6773 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  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  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 10  5  1  0
 20 13  1  0
 14  9  1  0
 20 15  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
 28 56  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       5.610   4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.768   3.717   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.540   2.314   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.698   1.052   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.225   0.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.314  -0.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.594  -1.753   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.402  -2.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -2.174   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.351  -0.631   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.911   0.280   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.911   1.753   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.351   2.735   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.610   3.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.068   3.296   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.226   1.964   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.998   0.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.086  -0.561   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.823  -0.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.506  -0.911   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.839  -1.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.489  -3.366   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.875  -3.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.473  -2.524   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.244  -3.576   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.683  -4.979   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.296  -2.314   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.314   2.244   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   28                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11   19                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   10   18   20   24                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24    9   19   23   25                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   18   25                                                       
CONECT   28    5   12                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0040707
HETATM    1  C1  UNL     1       6.077   2.672   0.847  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.828   1.849   0.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.297   0.492   0.123  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.248  -0.457  -0.247  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.957  -0.145  -0.251  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.441   1.077   0.082  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.055   1.042  -0.036  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.351   2.037   0.211  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.689  -0.318  -0.477  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.826  -0.980  -0.592  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.791  -2.394  -1.030  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.723  -3.015  -0.100  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.567  -2.414  -0.540  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.576  -0.943  -0.790  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.771  -0.810   0.113  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.048  -0.697  -0.683  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.547  -2.003  -1.269  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.630  -3.049  -0.221  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.655  -3.127   0.652  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.519  -2.215   0.598  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.828  -2.083   1.913  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.447  -3.060   2.601  1.00  0.00           O  
HETATM   23  O4  UNL     1      -0.718  -0.749   2.171  1.00  0.00           O  
HETATM   24  C20 UNL     1      -1.660  -0.043   1.344  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.241   1.060   1.721  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.190   1.819   0.924  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.806   3.320   1.127  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.770   4.169   0.316  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.516   3.139  -0.035  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.856   3.426   1.628  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.868   2.006   1.287  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.329   2.385  -0.321  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.192   1.895   1.387  1.00  0.00           H  
HETATM   34  H6  UNL     1       5.988   0.602  -0.752  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.919   0.070   0.936  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.488  -1.470  -0.537  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.511  -2.515  -2.083  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.714  -2.944  -0.828  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.696  -4.106  -0.214  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.030  -2.676   0.917  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.965  -3.039  -1.382  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.862  -0.769  -1.893  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.845  -0.344  -0.020  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.874  -0.046  -1.553  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.037  -2.296  -2.191  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.613  -1.784  -1.574  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.474  -3.724  -0.188  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.676  -3.881   1.442  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.015   1.493   2.738  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.049   1.743  -0.189  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.237   1.760   1.213  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.979   3.502   2.205  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.771   3.508   0.888  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.726   3.585   0.275  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.973   5.129   0.852  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.321   4.316  -0.677  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5    5   36
CONECT    5    6   10
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   20   41
CONECT   14   15   42
CONECT   15   16   20   24
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   19   47
CONECT   19   20   48
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   25
CONECT   25   26   49
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   54   55   56
END

HMDB0040707
     RDKit          3D
Tokinolide A
 56 60  0  0  0  0  0  0  0  0999 V2000
    6.0769    2.6721    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    1.8492    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967    0.4916    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -0.4568   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.1453   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.0770    0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    1.0419   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    2.0372    0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -0.3176   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -0.9799   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7910   -2.3942   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229   -3.0154   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669   -2.4144   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756   -0.9430   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7706   -0.8102    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0479   -0.6973   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5474   -2.0027   -1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301   -3.0493   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -3.1268    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194   -2.2149    0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -2.0827    1.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -3.0597    2.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -0.7490    2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -0.0432    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    1.0605    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1901    1.8193    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    3.3196    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    4.1692    0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5161    3.1391   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.4261    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8678    2.0059    1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    2.3849   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    1.8947    1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877    0.6024   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9190    0.0701    0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4882   -1.4696   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108   -2.5147   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -2.9444   -0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -4.1063   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304   -2.6764    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9652   -3.0394   -1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -0.7692   -1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448   -0.3440   -0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738   -0.0461   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374   -2.2963   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6134   -1.7836   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -3.7241   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6756   -3.8811    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153    1.4935    2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492    1.7435   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373    1.7604    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790    3.5021    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7714    3.5076    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    3.5850    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    5.1286    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212    4.3164   -0.6773 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  2  0
  5  6  1  0
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  1 29  1  0
  1 30  1  0
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 28 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22-Epimolvizarin	HMDB
Atemoyacin a	HMDB
Squamocin e	HMDB
(6Z,16E)-6,16-Di(butylidene)-5,17-dioxapentacyclo(9.4.3.01,11.02,10.03,7)octadeca-3(7),12-diene-4,18-dione	MeSH

Chemical Formula

C₂₄H₂₈O₄

Average Molecular Weight

380.4767

Monoisotopic Molecular Weight

380.198759384

IUPAC Name

(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione

Traditional Name

(6Z,16E)-6,16-dibutylidene-5,17-dioxapentacyclo[9.4.3.0¹,¹¹.0²,¹⁰.0³,⁷]octadeca-3(7),12-diene-4,18-dione

CAS Registry Number

112899-62-4

SMILES

CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC

InChI Identifier

InChI=1S/C24H28O4/c1-3-5-9-17-15-11-12-16-20(19(15)21(25)27-17)24-14-8-7-13-23(16,24)22(26)28-18(24)10-6-4-2/h7,9-10,13,16,20H,3-6,8,11-12,14H2,1-2H3/b17-9-,18-10+

InChI Key

UHSPLLCHEOVMGH-BUOZRGFLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

Caprolactone
Oxepane
2-furanone
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Enol ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040707)

Cellular substructure

Membrane (HMDB: HMDB0040707)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040707)

Source

Exogenous

Food

Food (HMDB: HMDB0040707)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0040707)

Not Available

Nutrient (HMDB: HMDB0040707)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040707)

Emulsifier (HMDB: HMDB0040707)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0058 g/L	ALOGPS
logP	5.61	ALOGPS
logP	4.52	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	110.42 m³·mol⁻¹	ChemAxon
Polarizability	41.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	191.676	31661259
DarkChem	[M-H]-	185.089	31661259
DeepCCS	[M-2H]-	225.542	30932474
DeepCCS	[M+Na]+	200.741	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.8	32859911
AllCCS	[M-H]-	201.0	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tokinolide A	CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC	4257.8	Standard polar	33892256
Tokinolide A	CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC	3173.6	Standard non polar	33892256
Tokinolide A	CCC\C=C1/OC(=O)C2=C1CCC1C2C23CCC=CC12C(=O)O\C3=C\CCC	2836.2	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 - Tokinolide A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0frf-1469000000-8074660d9df67d3df7e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tokinolide A 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 - Tokinolide A 10V, Positive-QTOF	splash10-00lr-2049000000-d8056ea8c626e0c8d251	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 20V, Positive-QTOF	splash10-0fl9-1059000000-9c72c75a877e87a3eb3b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 40V, Positive-QTOF	splash10-0a4i-5961000000-13dcc111bcb4bc3d34f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 10V, Negative-QTOF	splash10-004i-0009000000-db294d266210434bf8ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 20V, Negative-QTOF	splash10-004r-1019000000-b9ba5041be67fff5066a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 40V, Negative-QTOF	splash10-00g0-0090000000-61834db80fdfddbfbb41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 10V, Positive-QTOF	splash10-001i-0009000000-a57fbaa950ce551cd485	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 20V, Positive-QTOF	splash10-001i-0009000000-caf3e75ce32824934e05	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 40V, Positive-QTOF	splash10-002o-1749000000-e952b29f881415c981e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 10V, Negative-QTOF	splash10-004i-0009000000-27af3493aa773bcf1b77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 20V, Negative-QTOF	splash10-004i-0009000000-59e8683619de5a96d2f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tokinolide A 40V, Negative-QTOF	splash10-009i-0019000000-807309593b2840ff4382	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

FDB020511

KNApSAcK ID

C00057774

Chemspider ID

35015008

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10326164

PDB ID

Not Available

ChEBI ID

175026

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Tokinolide A (HMDB0040707)

MOL for HMDB0040707 (Tokinolide A)

3D MOL for HMDB0040707 (Tokinolide A)

3D SDF for HMDB0040707 (Tokinolide A)

3D-SDF for HMDB0040707 (Tokinolide A)

PDB for HMDB0040707 (Tokinolide A)

3D PDB for HMDB0040707 (Tokinolide A)

SMILES for HMDB0040707 (Tokinolide A)

INCHI for HMDB0040707 (Tokinolide A)

Structure for HMDB0040707 (Tokinolide A)

3D Structure for HMDB0040707 (Tokinolide A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra