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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:42:49 UTC

Update Date

2022-03-07 02:54:57 UTC

HMDB ID

HMDB0036557

Secondary Accession Numbers

HMDB36557

Metabolite Identification

Common Name

MS 3

Description

MS 3 belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). MS 3 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 MS 3 a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on MS 3.

Structure

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


  Mrv0541 05061309122D          

 28 29  0  0  0  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0036557
     RDKit          3D
MS 3
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.9997    3.2756   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    3.0202    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    3.9578    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.9956   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0507   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.3638   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1183   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.5588   -0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.2078    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.4479    1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.3794    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    0.6046   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.2514   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    1.1623   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    1.4982    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    2.0528    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    1.2876    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.7180    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.5600    3.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.4700   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -3.0697   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -4.4961    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -5.0751    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -2.2948   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -3.0079   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -2.2637   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.9633   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.1500   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    3.2599   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    2.5483   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    4.2836   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    3.4077    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.3671    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    4.7437    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.8755    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    1.1478   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.3174   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.5193   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.8568   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.8351   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.3323   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    2.3279    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.5611    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1967    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -3.0333    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -4.6048    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -5.1175   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -5.6017   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -3.9234   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -3.4047    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -2.3010    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -0.2070   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  6  1  0
 18 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END


  Mrv0541 05061309122D          

 28 29  0  0  0  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  8  2  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  2  0  0  0  0
 19 12  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036557

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3

> <INCHI_KEY>
WTZUCTQSBSDSRG-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.4111

> <EXACT_MASS>
388.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23306427306672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
4.081274117666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.185401793286546

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.5068233456063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9273526816793742

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
106.71939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036557
     RDKit          3D
MS 3
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.9997    3.2756   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    3.0202    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    3.9578    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.9956   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0507   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.3638   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1183   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.5588   -0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.2078    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.4479    1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.3794    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    0.6046   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.2514   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    1.1623   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    1.4982    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    2.0528    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    1.2876    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.7180    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.5600    3.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.4700   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -3.0697   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -4.4961    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -5.0751    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -2.2948   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -3.0079   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -2.2637   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.9633   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.1500   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    3.2599   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    2.5483   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    4.2836   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    3.4077    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.3671    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    4.7437    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.8755    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    1.1478   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.3174   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.5193   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.8568   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.8351   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.3323   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    2.3279    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.5611    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1967    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -3.0333    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -4.6048    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -5.1175   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -5.6017   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -3.9234   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -3.4047    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -2.3010    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -0.2070   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  6  1  0
 18 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  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     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.671   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    5   11                                                       
CONECT    5    4   15                                                       
CONECT    6   12   14                                                       
CONECT    7   13   18                                                       
CONECT    8   14   17                                                       
CONECT    9   13   22                                                       
CONECT   10   16   23                                                       
CONECT   11    1    2    4                                                  
CONECT   12    3    6   19                                                  
CONECT   13    7    9   16                                                  
CONECT   14    6    8   24                                                  
CONECT   15    5   18   20                                                  
CONECT   16   10   13   20                                                  
CONECT   17    8   19   25                                                  
CONECT   18    7   15   28                                                  
CONECT   19   12   17   21                                                  
CONECT   20   15   16   26                                                  
CONECT   21   19   27   28                                                  
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   14                                                            
CONECT   25   17                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0036557
HETATM    1  C1  UNL     1      -3.000   3.276  -0.753  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.834   3.020   0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.618   3.958   1.290  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.015   1.996  -0.073  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.189   1.051  -1.179  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.313  -0.364  -0.812  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.209  -1.118  -0.545  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.051  -0.559  -0.638  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.700  -0.208   0.550  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.038  -0.448   1.616  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.016   0.379   0.573  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.683   0.605  -0.604  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.056   0.251  -1.890  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.959   1.162  -0.637  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.571   1.498   0.541  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.844   2.053   0.472  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.936   1.288   1.719  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.633   0.718   1.751  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.108   0.560   3.004  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.323  -2.470  -0.174  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.546  -3.070  -0.070  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.670  -4.496   0.324  1.00  0.00           C  
HETATM   23  O5  UNL     1      -0.427  -5.075   0.550  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.684  -2.295  -0.344  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.961  -3.008  -0.210  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.060  -2.264  -0.468  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.592  -0.963  -0.711  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.644  -0.150  -0.991  1.00  0.00           O  
HETATM   29  H1  UNL     1      -2.697   3.260  -1.821  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.804   2.548  -0.532  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.448   4.284  -0.529  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.753   3.408   2.266  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.587   4.367   1.320  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.392   4.744   1.306  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.193   1.876   0.614  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.402   1.148  -1.962  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.143   1.317  -1.726  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.785   0.519  -2.714  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.856  -0.857  -1.962  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.138   0.835  -2.089  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.466   1.332  -1.572  1.00  0.00           H  
HETATM   42  H14 UNL     1       7.364   2.328   1.301  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.442   1.561   2.631  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.243   0.197   3.249  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.572  -3.033   0.029  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.301  -4.605   1.248  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.179  -5.118  -0.451  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.156  -5.602  -0.243  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.940  -3.923  -0.853  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.028  -3.405   0.847  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.754  -2.301   0.239  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.597  -0.207  -1.025  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4    4
CONECT    3   32   33   34
CONECT    4    5   35
CONECT    5    6   36   37
CONECT    6    7    7   27
CONECT    7    8   20
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   38   39   40
CONECT   14   15   15   41
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   18   43
CONECT   18   19
CONECT   19   44
CONECT   20   21   21   45
CONECT   21   22   24
CONECT   22   23   46   47
CONECT   23   48
CONECT   24   25   27   27
CONECT   25   26   49   50
CONECT   26   51
CONECT   27   28
CONECT   28   52
END

HMDB0036557
     RDKit          3D
MS 3
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.9997    3.2756   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    3.0202    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    3.9578    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148    1.9956   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891    1.0507   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131   -0.3638   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1183   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.5588   -0.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -0.2078    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.4479    1.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    0.3794    0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    0.6046   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    0.2514   -1.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587    1.1623   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706    1.4982    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    2.0528    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    1.2876    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.7180    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    0.5600    3.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -2.4700   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5459   -3.0697   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700   -4.4961    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4268   -5.0751    0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6844   -2.2948   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -3.0079   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601   -2.2637   -0.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -0.9633   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -0.1500   -0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    3.2599   -1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    2.5483   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4481    4.2836   -0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528    3.4077    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    4.3671    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    4.7437    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930    1.8755    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    1.1478   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.3174   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847    0.5193   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.8568   -1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.8351   -2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    1.3323   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    2.3279    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    1.5611    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434    0.1967    3.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722   -3.0333    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -4.6048    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787   -5.1175   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -5.6017   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -3.9234   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0282   -3.4047    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535   -2.3010    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5974   -0.2070   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 27  6  1  0
 18 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9ci	HMDB
3-Hydroxy-4,5-bis(hydroxymethyl)-2-prenylphenyl 2,4-dihydroxy-6-methylbenzoate	HMDB
4'-(9-acridinylamino)-3'-Methoxymethanesulfonanilide	HMDB
Amsacrine	HMDB
glyo-I	HMDB
Glyoxalase I	HMDB, MeSH
Lactoylglutathione lyase	HMDB, MeSH
Mamsa	HMDB
MS-3 (GLYOXALASE inhibitor)	HMDB
3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoic acid	Generator
Lyase, lactoyl glutathione	MeSH
Methylglyoxalase	MeSH
Glutathione lyase, lactoyl	MeSH
Lactoyl glutathione lyase	MeSH
Lyase, lactoylglutathione	MeSH

Chemical Formula

C₂₁H₂₄O₇

Average Molecular Weight

388.4111

Monoisotopic Molecular Weight

388.152203122

IUPAC Name

3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

58265-74-0

SMILES

CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O

InChI Identifier

InChI=1S/C21H24O7/c1-11(2)4-5-15-18(7-13(9-22)16(10-23)20(15)26)28-21(27)19-12(3)6-14(24)8-17(19)25/h4,6-8,22-26H,5,9-10H2,1-3H3

InChI Key

WTZUCTQSBSDSRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Phenol ester
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Resorcinol
Benzyl alcohol
M-cresol
Benzoyl
Toluene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Aromatic alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036557)
Cytoplasm (HMDB: HMDB0036557)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036557)

Source

Exogenous

Food

Food (HMDB: HMDB0036557)

Plant (HMDB: HMDB0036557)

Not Available

Nutrient (HMDB: HMDB0036557)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.74 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	0.019 g/L	ALOGPS
logP	2.2	ALOGPS
logP	4.08	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.72 m³·mol⁻¹	ChemAxon
Polarizability	41.23 Å³	ChemAxon
Number of Rings	2	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]+	191.978	31661259
DarkChem	[M-H]-	189.927	31661259
DeepCCS	[M+H]+	188.11	30932474
DeepCCS	[M-H]-	185.752	30932474
DeepCCS	[M-2H]-	219.688	30932474
DeepCCS	[M+Na]+	194.915	30932474
AllCCS	[M+H]+	191.7	32859911
AllCCS	[M+H-H2O]+	189.0	32859911
AllCCS	[M+NH4]+	194.2	32859911
AllCCS	[M+Na]+	195.0	32859911
AllCCS	[M-H]-	194.7	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
MS 3	CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O	4564.2	Standard polar	33892256
MS 3	CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O	3085.7	Standard non polar	33892256
MS 3	CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(CO)C(CO)=C1O	3521.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
MS 3,1TMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O	3297.7	Semi standard non polar	33892256
MS 3,1TMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO)=C1O	3282.0	Semi standard non polar	33892256
MS 3,1TMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O	3257.9	Semi standard non polar	33892256
MS 3,1TMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O	3268.9	Semi standard non polar	33892256
MS 3,1TMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C	3208.8	Semi standard non polar	33892256
MS 3,2TMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O	3226.0	Semi standard non polar	33892256
MS 3,2TMS,isomer #10	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3159.5	Semi standard non polar	33892256
MS 3,2TMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O	3195.9	Semi standard non polar	33892256
MS 3,2TMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O	3207.0	Semi standard non polar	33892256
MS 3,2TMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C	3184.1	Semi standard non polar	33892256
MS 3,2TMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O	3177.1	Semi standard non polar	33892256
MS 3,2TMS,isomer #6	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O	3192.0	Semi standard non polar	33892256
MS 3,2TMS,isomer #7	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C	3157.5	Semi standard non polar	33892256
MS 3,2TMS,isomer #8	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O	3168.9	Semi standard non polar	33892256
MS 3,2TMS,isomer #9	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C	3132.5	Semi standard non polar	33892256
MS 3,3TMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O	3143.6	Semi standard non polar	33892256
MS 3,3TMS,isomer #10	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3101.1	Semi standard non polar	33892256
MS 3,3TMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O	3150.0	Semi standard non polar	33892256
MS 3,3TMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C	3137.6	Semi standard non polar	33892256
MS 3,3TMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O	3127.0	Semi standard non polar	33892256
MS 3,3TMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C	3120.9	Semi standard non polar	33892256
MS 3,3TMS,isomer #6	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3124.2	Semi standard non polar	33892256
MS 3,3TMS,isomer #7	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O	3129.9	Semi standard non polar	33892256
MS 3,3TMS,isomer #8	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C	3096.2	Semi standard non polar	33892256
MS 3,3TMS,isomer #9	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3116.2	Semi standard non polar	33892256
MS 3,4TMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O	3121.1	Semi standard non polar	33892256
MS 3,4TMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO)=C1O[Si](C)(C)C	3121.1	Semi standard non polar	33892256
MS 3,4TMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3122.9	Semi standard non polar	33892256
MS 3,4TMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3119.7	Semi standard non polar	33892256
MS 3,4TMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3115.3	Semi standard non polar	33892256
MS 3,5TMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(CO[Si](C)(C)C)C(CO[Si](C)(C)C)=C1O[Si](C)(C)C	3166.9	Semi standard non polar	33892256
MS 3,1TBDMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O	3521.3	Semi standard non polar	33892256
MS 3,1TBDMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO)=C1O	3505.1	Semi standard non polar	33892256
MS 3,1TBDMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O	3501.3	Semi standard non polar	33892256
MS 3,1TBDMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O	3512.7	Semi standard non polar	33892256
MS 3,1TBDMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C	3467.4	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O	3720.6	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #10	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3637.9	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O	3690.2	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O	3705.7	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C	3629.5	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O	3688.4	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #6	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O	3697.2	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #7	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C	3621.2	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #8	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O	3669.6	Semi standard non polar	33892256
MS 3,2TBDMS,isomer #9	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C	3598.2	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O	3862.5	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #10	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3764.7	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O	3871.1	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO)=C1O[Si](C)(C)C(C)(C)C	3768.0	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O	3856.7	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C	3732.9	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #6	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3771.9	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #7	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O	3870.0	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #8	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C	3752.7	Semi standard non polar	33892256
MS 3,3TBDMS,isomer #9	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3780.7	Semi standard non polar	33892256
MS 3,4TBDMS,isomer #1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O	4054.3	Semi standard non polar	33892256
MS 3,4TBDMS,isomer #2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO)=C1O[Si](C)(C)C(C)(C)C	3925.2	Semi standard non polar	33892256
MS 3,4TBDMS,isomer #3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3965.9	Semi standard non polar	33892256
MS 3,4TBDMS,isomer #4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3944.5	Semi standard non polar	33892256
MS 3,4TBDMS,isomer #5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C(CO[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3957.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - MS 3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1913000000-7dbb522743f945b53401	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MS 3 GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2120019000-b958031070c63f456812	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - MS 3 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 - MS 3 10V, Positive-QTOF	splash10-0fk9-0119000000-2cab3e19bfd6403a4753	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 20V, Positive-QTOF	splash10-0uk9-1439000000-a792d62d46e40adb97b5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 40V, Positive-QTOF	splash10-0udi-3922000000-8d81ad326fa48a94c79e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 10V, Negative-QTOF	splash10-000i-0119000000-6ca22e61e4c8865ed330	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 20V, Negative-QTOF	splash10-05tr-0519000000-74ec77f4076a0ca04344	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 40V, Negative-QTOF	splash10-05fr-2931000000-36a6aedcad4470ca69fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 10V, Positive-QTOF	splash10-0uxr-0209000000-65ba37764b27ad7f51f4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 20V, Positive-QTOF	splash10-0ue9-4917000000-2fba9547f261e8ac2d3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 40V, Positive-QTOF	splash10-1159-3946000000-57bfbbc0bd1db9a0ff5c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 10V, Negative-QTOF	splash10-000i-0109000000-bce386c7ab3596f6fa09	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 20V, Negative-QTOF	splash10-00di-0904000000-fe1492812764c9350f9c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - MS 3 40V, Negative-QTOF	splash10-00di-1923000000-a83f6a1375568ad43a54	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

MS3

METLIN ID

Not Available

PubChem Compound

100450

PDB ID

Not Available

ChEBI ID

49496

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1053001

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 MS 3 (HMDB0036557)

MOL for HMDB0036557 (MS 3)

3D MOL for HMDB0036557 (MS 3)

3D SDF for HMDB0036557 (MS 3)

3D-SDF for HMDB0036557 (MS 3)

PDB for HMDB0036557 (MS 3)

3D PDB for HMDB0036557 (MS 3)

SMILES for HMDB0036557 (MS 3)

INCHI for HMDB0036557 (MS 3)

Structure for HMDB0036557 (MS 3)

3D Structure for HMDB0036557 (MS 3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra