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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:42:22 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033932

Secondary Accession Numbers

HMDB33932

Metabolite Identification

Common Name

Cinnatriacetin A

Description

Cinnatriacetin A belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Cinnatriacetin A has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make cinnatriacetin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cinnatriacetin A.

Structure

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


  Mrv0541 05061307272D          

 28 28  0  0  0  0            999 V2000
  -12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  3  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  3  0  0  0  0
 12 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0033932
     RDKit          3D
Cinnatriacetin A
 48 48  0  0  0  0  0  0  0  0999 V2000
   11.5107    1.2410    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7280    1.1259   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    1.5380   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    0.5453    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    0.4857   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -0.1282   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -0.2407   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    0.3780   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    1.2342   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.6116   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.0887   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5459    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.1061    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.7849    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.3795    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -3.1224    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -2.3957    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -1.1316    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.7045    2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704   -0.2996    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -0.7478    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940   -0.0211    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957   -0.5966   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9523    0.0938   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287    1.3413   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3792    1.9968   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385    1.9138    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743    1.2298    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8618    1.0314   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409   -0.4748    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8417    1.2443    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    1.4888   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1385   -0.1806   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185    0.2795    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   -1.1988   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -0.8718   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2477   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    2.2291   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    1.4094   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -4.0891    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -3.2584    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.6657    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5420   -1.7387    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6581   -1.5726   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6647   -0.3541   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6622    2.8977   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5172    2.8922    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    1.7348    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END


  Mrv0541 05061307272D          

 28 28  0  0  0  0            999 V2000
  -12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  3  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  3  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  3  0  0  0  0
 12 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 23  2  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033932

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+

> <INCHI_KEY>
UGVOYXYFLWZKOM-MJLPGFBBSA-N

> <FORMULA>
C23H20O5

> <MOLECULAR_WEIGHT>
376.4019

> <EXACT_MASS>
376.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.385725842285844

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
5.209198024666667

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.398511010753873

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.064802452864611

> <JCHEM_PKA_STRONGEST_BASIC>
-5.954733863260654

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
110.40569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033932
     RDKit          3D
Cinnatriacetin A
 48 48  0  0  0  0  0  0  0  0999 V2000
   11.5107    1.2410    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7280    1.1259   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    1.5380   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    0.5453    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    0.4857   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -0.1282   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -0.2407   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    0.3780   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    1.2342   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.6116   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.0887   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5459    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.1061    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.7849    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.3795    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -3.1224    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -2.3957    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -1.1316    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.7045    2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704   -0.2996    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -0.7478    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940   -0.0211    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957   -0.5966   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9523    0.0938   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287    1.3413   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3792    1.9968   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385    1.9138    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743    1.2298    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8618    1.0314   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409   -0.4748    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8417    1.2443    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    1.4888   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1385   -0.1806   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185    0.2795    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   -1.1988   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -0.8718   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2477   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    2.2291   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    1.4094   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -4.0891    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -3.2584    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.6657    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5420   -1.7387    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6581   -1.5726   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6647   -0.3541   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6622    2.8977   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5172    2.8922    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    1.7348    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  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     -24.006   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.674   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -28.007   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -29.341   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -30.675  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -33.342  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.008   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -30.675  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -33.342  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -33.342   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -32.008   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -32.008  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -32.008  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -33.342   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -32.008  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -14.671  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -34.676   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -32.008   6.160   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   19                                                       
CONECT   12   10   22                                                       
CONECT   13   16   20                                                       
CONECT   14   17   20                                                       
CONECT   15   18   20                                                       
CONECT   16   13   21                                                       
CONECT   17   14   21                                                       
CONECT   18   15   23                                                       
CONECT   19   11   28                                                       
CONECT   20   13   14   15                                                  
CONECT   21   16   17   24                                                  
CONECT   22   12   25   26                                                  
CONECT   23   18   27   28                                                  
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0033932
HETATM    1  O1  UNL     1      11.511   1.241   0.910  1.00  0.00           O  
HETATM    2  C1  UNL     1      10.728   1.126  -0.067  1.00  0.00           C  
HETATM    3  O2  UNL     1      11.128   1.538  -1.331  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.396   0.545   0.192  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.588   0.486  -1.112  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.242  -0.128  -0.715  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.362  -0.241  -1.896  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.214   0.378  -1.942  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.638   1.234  -0.903  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.348   0.612  -0.492  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.311   0.089  -0.165  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.108  -0.546   0.221  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.088  -1.106   0.544  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.098  -1.785   0.925  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.097  -2.380   1.246  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.307  -3.122   1.628  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.472  -2.396   1.287  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.617  -1.132   1.882  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.741  -0.705   2.666  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.770  -0.300   1.606  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.695  -0.748   0.779  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.894  -0.021   0.417  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.796  -0.597  -0.464  1.00  0.00           C  
HETATM   24  C20 UNL     1      -9.952   0.094  -0.819  1.00  0.00           C  
HETATM   25  C21 UNL     1     -10.229   1.341  -0.316  1.00  0.00           C  
HETATM   26  O5  UNL     1     -11.379   1.997  -0.686  1.00  0.00           O  
HETATM   27  C22 UNL     1      -9.339   1.914   0.557  1.00  0.00           C  
HETATM   28  C23 UNL     1      -8.174   1.230   0.920  1.00  0.00           C  
HETATM   29  H1  UNL     1      11.862   1.031  -1.837  1.00  0.00           H  
HETATM   30  H2  UNL     1       9.441  -0.475   0.596  1.00  0.00           H  
HETATM   31  H3  UNL     1       8.842   1.244   0.874  1.00  0.00           H  
HETATM   32  H4  UNL     1       8.390   1.489  -1.507  1.00  0.00           H  
HETATM   33  H5  UNL     1       9.138  -0.181  -1.791  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.818   0.280   0.185  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.532  -1.199  -0.447  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.694  -0.872  -2.762  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.607   0.248  -2.856  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.329   2.229  -1.320  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.285   1.409  -0.054  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.262  -4.089   1.108  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.348  -3.258   2.743  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.876   0.666   2.064  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.542  -1.739   0.338  1.00  0.00           H  
HETATM   44  H16 UNL     1      -8.658  -1.573  -0.907  1.00  0.00           H  
HETATM   45  H17 UNL     1     -10.665  -0.354  -1.512  1.00  0.00           H  
HETATM   46  H18 UNL     1     -11.662   2.898  -0.375  1.00  0.00           H  
HETATM   47  H19 UNL     1      -9.517   2.892   0.975  1.00  0.00           H  
HETATM   48  H20 UNL     1      -7.510   1.735   1.613  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    8   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   11   11
CONECT   11   12
CONECT   12   13   13   13
CONECT   13   14
CONECT   14   15   15   15
CONECT   15   16
CONECT   16   17   40   41
CONECT   17   18
CONECT   18   19   19   20
CONECT   20   21   21   42
CONECT   21   22   43
CONECT   22   23   23   28
CONECT   23   24   44
CONECT   24   25   25   45
CONECT   25   26   27
CONECT   26   46
CONECT   27   28   28   47
CONECT   28   48
END

HMDB0033932
     RDKit          3D
Cinnatriacetin A
 48 48  0  0  0  0  0  0  0  0999 V2000
   11.5107    1.2410    0.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7280    1.1259   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1282    1.5380   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959    0.5453    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    0.4857   -1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -0.1282   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3616   -0.2407   -1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    0.3780   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6382    1.2342   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.6116   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    0.0887   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -0.5459    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882   -1.1061    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.7849    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.3795    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3065   -3.1224    1.6276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4723   -2.3957    1.2866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167   -1.1316    1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7413   -0.7045    2.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704   -0.2996    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6950   -0.7478    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940   -0.0211    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7957   -0.5966   -0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9523    0.0938   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287    1.3413   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3792    1.9968   -0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3385    1.9138    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1743    1.2298    0.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8618    1.0314   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4409   -0.4748    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8417    1.2443    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    1.4888   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1385   -0.1806   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8185    0.2795    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319   -1.1988   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6941   -0.8718   -2.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    0.2477   -2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    2.2291   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848    1.4094   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622   -4.0891    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -3.2584    2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8759    0.6657    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5420   -1.7387    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6581   -1.5726   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6647   -0.3541   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6622    2.8977   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5172    2.8922    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    1.7348    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 22  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 16 40  1  0
 16 41  1  0
 20 42  1  0
 21 43  1  0
 23 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FH 2	HMDB
(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoate	Generator
Cinnatriacetin a	MeSH

Chemical Formula

C₂₃H₂₀O₅

Average Molecular Weight

376.4019

Monoisotopic Molecular Weight

376.13107375

IUPAC Name

(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

Traditional Name

(5Z)-14-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}tetradec-5-en-8,10,12-triynoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C23H20O5/c24-21-16-13-20(14-17-21)15-18-23(27)28-19-11-9-7-5-3-1-2-4-6-8-10-12-22(25)26/h4,6,13-18,24H,2,8,10,12,19H2,(H,25,26)/b6-4-,18-15+

InChI Key

UGVOYXYFLWZKOM-MJLPGFBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB33932)

Not Available

Not Available

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	0.0086 g/L	ALOGPS
logP	4.33	ALOGPS
logP	5.21	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.06	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	110.41 m³·mol⁻¹	ChemAxon
Polarizability	42.39 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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
DeepCCS	[M+H]+	180.198	30932474
DeepCCS	[M-H]-	177.84	30932474
DeepCCS	[M-2H]-	211.826	30932474
DeepCCS	[M+Na]+	187.257	30932474
AllCCS	[M+H]+	187.3	32859911
AllCCS	[M+H-H2O]+	184.7	32859911
AllCCS	[M+NH4]+	189.7	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	189.6	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.	9.16 minutes	32390414
Predicted by Siyang on May 30, 2022	16.8555 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3069.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	355.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	887.1 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	698.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1598.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	535.7 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	1672.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	486.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	323.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	283.3 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	14.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cinnatriacetin A	OC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1	5867.7	Standard polar	33892256
Cinnatriacetin A	OC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1	3389.9	Standard non polar	33892256
Cinnatriacetin A	OC(=O)CCC\C=C/CC#CC#CC#CCOC(=O)\C=C\C1=CC=C(O)C=C1	3795.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cinnatriacetin A,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\CC#CC#CC#CCOC(=O)/C=C/C1=CC=C(O)C=C1	3500.8	Semi standard non polar	33892256
Cinnatriacetin A,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC#CC#CC#CC/C=C\CCCC(=O)O)C=C1	3607.9	Semi standard non polar	33892256
Cinnatriacetin A,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC/C=C\CC#CC#CC#CCOC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3591.5	Semi standard non polar	33892256
Cinnatriacetin A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC#CC#CC#CCOC(=O)/C=C/C1=CC=C(O)C=C1	3744.7	Semi standard non polar	33892256
Cinnatriacetin A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC#CC#CC#CC/C=C\CCCC(=O)O)C=C1	3858.8	Semi standard non polar	33892256
Cinnatriacetin A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC/C=C\CC#CC#CC#CCOC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4058.5	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 - Cinnatriacetin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-1922000000-730bd80c1de16d98aeda	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnatriacetin A GC-MS (2 TMS) - 70eV, Positive	splash10-066r-5593240000-5247f31d13b9d5b10e25	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cinnatriacetin 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 - Cinnatriacetin A 10V, Positive-QTOF	splash10-056s-0639000000-26aa90d2b13475764fc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 20V, Positive-QTOF	splash10-0292-0921000000-a55785cacd53f60a6e93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 40V, Positive-QTOF	splash10-0002-3900000000-3aec07a358b09a88c498	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 10V, Negative-QTOF	splash10-01ta-0927000000-c39cd805d90972f3a393	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 20V, Negative-QTOF	splash10-03dj-0911000000-607b171a136630f49cbe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 40V, Negative-QTOF	splash10-06r2-3910000000-fb78ba618ae75112144e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 10V, Negative-QTOF	splash10-02di-0908000000-d25d5c31f8a12be3f8e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 20V, Negative-QTOF	splash10-066r-4912000000-653b8bd29204c6b41304	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 40V, Negative-QTOF	splash10-014i-2900000000-b09969b1dd3f38fb579f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 10V, Positive-QTOF	splash10-0002-0924000000-094cb6978386eb4dd4ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 20V, Positive-QTOF	splash10-00kb-0900000000-a936d9678ae23e17af8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cinnatriacetin A 40V, Positive-QTOF	splash10-014i-0900000000-266e3c528b906ec82dd0	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

FDB012135

KNApSAcK ID

C00015372

Chemspider ID

8152407

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9976815

PDB ID

Not Available

ChEBI ID

175825

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 Cinnatriacetin A (HMDB0033932)

MOL for HMDB0033932 (Cinnatriacetin A)

3D MOL for HMDB0033932 (Cinnatriacetin A)

3D SDF for HMDB0033932 (Cinnatriacetin A)

3D-SDF for HMDB0033932 (Cinnatriacetin A)

PDB for HMDB0033932 (Cinnatriacetin A)

3D PDB for HMDB0033932 (Cinnatriacetin A)

SMILES for HMDB0033932 (Cinnatriacetin A)

INCHI for HMDB0033932 (Cinnatriacetin A)

Structure for HMDB0033932 (Cinnatriacetin A)

3D Structure for HMDB0033932 (Cinnatriacetin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra