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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:22 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041285

Secondary Accession Numbers

HMDB41285

Metabolite Identification

Common Name

Picraquassioside A

Description

Picraquassioside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Picraquassioside A has been detected, but not quantified in, herbs and spices. This could make picraquassioside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Picraquassioside A.

Structure

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


  Mrv0541 05061312322D          

 28 30  0  0  0  0            999 V2000
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0041285
     RDKit          3D
Picraquassioside A
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.3545   -2.2401    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -1.1900   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.2549   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.3970   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.6245   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.6169   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -1.4837   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -2.5095   -3.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.2193   -3.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.5949    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    0.3959    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.2126    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.5859   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.7069   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.4413   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    0.4879   -2.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.3404   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.4010    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    0.2691    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -0.6167    2.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.5177    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -0.7386    2.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.7038    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.8744    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.8366    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    2.5660    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.3454    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.8931    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -2.0377    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -2.2847    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -3.2231    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.5175   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.7775   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.5539   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.7886   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.0226   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    2.1306    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.1701   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.9672   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1743   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    0.3799   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.6811   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -2.1433    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.2430    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.9647    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.1139    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.6295    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5151    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    3.2460    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    0.8400    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28  3  1  0
 21 12  1  0
 28 24  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
M  END


  Mrv0541 05061312322D          

 28 30  0  0  0  0            999 V2000
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20 13  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25 17  1  0  0  0  0
 26  5  1  0  0  0  0
 26 10  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041285

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)

> <INCHI_KEY>
FQTKOEVCGAVVIG-UHFFFAOYSA-N

> <FORMULA>
C18H22O10

> <MOLECULAR_WEIGHT>
398.3613

> <EXACT_MASS>
398.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.362975991716766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.5146185096666662

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200124918360073

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.200492673116266

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6670883593837824

> <JCHEM_POLAR_SURFACE_AREA>
159.05

> <JCHEM_REFRACTIVITY>
91.39619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041285
     RDKit          3D
Picraquassioside A
 50 52  0  0  0  0  0  0  0  0999 V2000
   -4.3545   -2.2401    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -1.1900   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.2549   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.3970   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.6245   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.6169   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -1.4837   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -2.5095   -3.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.2193   -3.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.5949    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    0.3959    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.2126    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.5859   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.7069   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.4413   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    0.4879   -2.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.3404   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.4010    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    0.2691    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -0.6167    2.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.5177    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -0.7386    2.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.7038    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.8744    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.8366    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    2.5660    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.3454    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.8931    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -2.0377    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -2.2847    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -3.2231    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.5175   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.7775   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.5539   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.7886   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.0226   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    2.1306    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.1701   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.9672   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1743   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    0.3799   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.6811   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -2.1433    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.2430    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.9647    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.1139    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.6295    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5151    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    3.2460    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    0.8400    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28  3  1  0
 21 12  1  0
 28 24  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
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 16 41  1  0
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 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  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       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.259   4.857   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925   4.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.591   4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   4.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.259   6.397   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.259  -4.383   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.592  -2.073   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.591   6.397   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.924   4.857   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.924   1.777   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.925   2.547   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2    3    8                                                       
CONECT    3    2   13                                                       
CONECT    4    5    9                                                       
CONECT    5    4   26                                                       
CONECT    6   10   11                                                       
CONECT    7   12   19                                                       
CONECT    8    2   11   17                                                  
CONECT    9    4   10   17                                                  
CONECT   10    6    9   26                                                  
CONECT   11    6    8   27                                                  
CONECT   12    7   14   28                                                  
CONECT   13    3   20   21                                                  
CONECT   14   12   15   22                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   18   24                                                  
CONECT   17    8    9   25                                                  
CONECT   18   16   27   28                                                  
CONECT   19    7                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   16                                                            
CONECT   25    1   17                                                       
CONECT   26    5   10                                                       
CONECT   27   11   18                                                       
CONECT   28   12   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041285
HETATM    1  C1  UNL     1      -4.355  -2.240   0.338  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.856  -1.190  -0.494  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.951  -0.255  -0.026  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.584  -0.397  -0.088  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.039  -1.625  -0.715  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.036  -1.617  -2.204  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.328  -1.484  -2.864  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.045  -2.509  -3.124  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.782  -0.219  -3.215  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.734   0.595   0.411  1.00  0.00           C  
HETATM   11  O4  UNL     1       0.597   0.396   0.321  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.661   1.213   0.732  1.00  0.00           C  
HETATM   13  O5  UNL     1       2.368   1.586  -0.373  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.238   0.707  -0.908  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.394   1.441  -1.600  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.265   0.488  -2.134  1.00  0.00           O  
HETATM   17  C11 UNL     1       3.784  -0.340  -0.005  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.876  -1.401   0.106  1.00  0.00           O  
HETATM   19  C12 UNL     1       3.901   0.269   1.381  1.00  0.00           C  
HETATM   20  O8  UNL     1       4.476  -0.617   2.288  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.445   0.518   1.799  1.00  0.00           C  
HETATM   22  O9  UNL     1       1.925  -0.739   2.104  1.00  0.00           O  
HETATM   23  C14 UNL     1      -1.307   1.704   0.961  1.00  0.00           C  
HETATM   24  C15 UNL     1      -2.693   1.874   1.037  1.00  0.00           C  
HETATM   25  O10 UNL     1      -3.446   2.837   1.512  1.00  0.00           O  
HETATM   26  C16 UNL     1      -4.718   2.566   1.369  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.796   1.345   0.760  1.00  0.00           C  
HETATM   28  C18 UNL     1      -3.511   0.893   0.543  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.095  -2.038   1.414  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.457  -2.285   0.212  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.952  -3.223   0.007  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.607  -2.517  -0.318  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.005  -1.777  -0.351  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.516  -2.554  -2.543  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.379  -0.789  -2.566  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.765   0.023  -3.181  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.236   2.131   1.180  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.714   0.170  -1.754  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.919   1.967  -2.478  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.874   2.174  -0.954  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.060   0.380  -1.571  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.758  -0.681  -0.393  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.254  -2.143   0.652  1.00  0.00           H  
HETATM   44  H16 UNL     1       4.445   1.243   1.345  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.793  -0.965   2.923  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.510   1.114   2.720  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.374  -0.629   2.919  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.716   2.515   1.369  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.500   3.246   1.703  1.00  0.00           H  
HETATM   50  H22 UNL     1      -5.695   0.840   0.502  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   10
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8    8    9
CONECT    9   36
CONECT   10   11   23   23
CONECT   11   12
CONECT   12   13   21   37
CONECT   13   14
CONECT   14   15   17   38
CONECT   15   16   39   40
CONECT   16   41
CONECT   17   18   19   42
CONECT   18   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   25   28   28
CONECT   25   26
CONECT   26   27   27   49
CONECT   27   28   50
END

HMDB0041285
     RDKit          3D
Picraquassioside A
 50 52  0  0  0  0  0  0  0  0999 V2000
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   -3.8562   -1.1900   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9507   -0.2549   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.3970   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0391   -1.6245   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -1.6169   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282   -1.4837   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -2.5095   -3.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -0.2193   -3.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    0.5949    0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    0.3959    0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    1.2126    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.5859   -0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.7069   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.4413   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    0.4879   -2.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.3404   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765   -1.4010    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    0.2691    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -0.6167    2.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.5177    1.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -0.7386    2.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.7038    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.8744    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465    2.8366    1.5115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    2.5660    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    1.3454    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    0.8931    0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -2.0377    1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9520   -3.2231    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -2.5175   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.7775   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5164   -2.5539   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.7886   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.0226   -3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    2.1306    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142    0.1701   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.9672   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1743   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    0.3799   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -0.6811   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -2.1433    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    1.2430    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.9647    2.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    1.1139    2.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.6295    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5151    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4999    3.2460    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6948    0.8400    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  1 29  1  0
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 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(4-Methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoate	HMDB

Chemical Formula

C₁₈H₂₂O₁₀

Average Molecular Weight

398.3613

Monoisotopic Molecular Weight

398.121296924

IUPAC Name

3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid

Traditional Name

3-(4-methoxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoic acid

CAS Registry Number

169312-28-1

SMILES

COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O

InChI Identifier

InChI=1S/C18H22O10/c1-25-17-8(2-3-13(20)21)11(6-10-9(17)4-5-26-10)27-18-16(24)15(23)14(22)12(7-19)28-18/h4-6,12,14-16,18-19,22-24H,2-3,7H2,1H3,(H,20,21)

InChI Key

FQTKOEVCGAVVIG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Benzofuran
Anisole
Alkyl aryl ether
Monosaccharide
Oxane
Benzenoid
Heteroaromatic compound
Furan
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Primary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041285)
Cytoplasm (HMDB: HMDB0041285)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041285)

Source

Exogenous

Food

Food (HMDB: HMDB0041285)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041285)

Not Available

Nutrient (HMDB: HMDB0041285)

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	4.26 g/L	ALOGPS
logP	-0.05	ALOGPS
logP	-0.51	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	159.05 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.4 m³·mol⁻¹	ChemAxon
Polarizability	38.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.725	31661259
DarkChem	[M-H]-	190.146	31661259
DeepCCS	[M+H]+	188.988	30932474
DeepCCS	[M-H]-	186.63	30932474
DeepCCS	[M-2H]-	220.776	30932474
DeepCCS	[M+Na]+	196.222	30932474
AllCCS	[M+H]+	191.7	32859911
AllCCS	[M+H-H2O]+	189.1	32859911
AllCCS	[M+NH4]+	194.1	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Picraquassioside A	COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O	4494.0	Standard polar	33892256
Picraquassioside A	COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O	3267.7	Standard non polar	33892256
Picraquassioside A	COC1=C2C=COC2=CC(OC2OC(CO)C(O)C(O)C2O)=C1CCC(O)=O	3467.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Picraquassioside A,1TMS,isomer #1	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1C=CO2	3432.5	Semi standard non polar	33892256
Picraquassioside A,1TMS,isomer #2	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C=CO2	3434.0	Semi standard non polar	33892256
Picraquassioside A,1TMS,isomer #3	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3414.2	Semi standard non polar	33892256
Picraquassioside A,1TMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3441.7	Semi standard non polar	33892256
Picraquassioside A,1TMS,isomer #5	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C=CO2	3442.8	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #1	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=CC2=C1C=CO2	3326.9	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #10	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3339.0	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #2	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C=CO2	3372.4	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #3	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3350.5	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3380.0	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #5	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C=CO2	3342.8	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #6	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3379.7	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #7	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3374.1	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #8	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3340.0	Semi standard non polar	33892256
Picraquassioside A,2TMS,isomer #9	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3387.4	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #1	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C=CO2	3277.0	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #10	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3299.0	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #2	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3270.3	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #3	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3278.4	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3332.6	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #5	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3353.5	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #6	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3339.6	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #7	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3287.0	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #8	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3291.8	Semi standard non polar	33892256
Picraquassioside A,3TMS,isomer #9	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3373.3	Semi standard non polar	33892256
Picraquassioside A,4TMS,isomer #1	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C=CO2	3263.1	Semi standard non polar	33892256
Picraquassioside A,4TMS,isomer #2	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C=CO2	3285.4	Semi standard non polar	33892256
Picraquassioside A,4TMS,isomer #3	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3264.9	Semi standard non polar	33892256
Picraquassioside A,4TMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3351.7	Semi standard non polar	33892256
Picraquassioside A,4TMS,isomer #5	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3263.4	Semi standard non polar	33892256
Picraquassioside A,5TMS,isomer #1	COC1=C(CCC(=O)O[Si](C)(C)C)C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C=CO2	3297.5	Semi standard non polar	33892256
Picraquassioside A,1TBDMS,isomer #1	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1C=CO2	3684.6	Semi standard non polar	33892256
Picraquassioside A,1TBDMS,isomer #2	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C=CO2	3725.5	Semi standard non polar	33892256
Picraquassioside A,1TBDMS,isomer #3	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	3706.1	Semi standard non polar	33892256
Picraquassioside A,1TBDMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3718.8	Semi standard non polar	33892256
Picraquassioside A,1TBDMS,isomer #5	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)=CC2=C1C=CO2	3716.5	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #1	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC2=C1C=CO2	3826.8	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #10	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3853.9	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #2	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C=CO2	3841.4	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #3	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	3834.3	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3835.1	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #5	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C=CO2	3859.6	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #6	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	3866.0	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #7	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3864.3	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #8	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	3831.9	Semi standard non polar	33892256
Picraquassioside A,2TBDMS,isomer #9	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3878.4	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #1	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C=CO2	3965.3	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #10	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3981.6	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #2	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	3964.8	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #3	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3959.7	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	3999.0	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #5	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	4015.2	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #6	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3999.4	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #7	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	3966.5	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #8	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	3978.4	Semi standard non polar	33892256
Picraquassioside A,3TBDMS,isomer #9	COC1=C(CCC(=O)O)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	4002.0	Semi standard non polar	33892256
Picraquassioside A,4TBDMS,isomer #1	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C=CO2	4114.4	Semi standard non polar	33892256
Picraquassioside A,4TBDMS,isomer #2	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	4152.1	Semi standard non polar	33892256
Picraquassioside A,4TBDMS,isomer #3	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	4114.5	Semi standard non polar	33892256
Picraquassioside A,4TBDMS,isomer #4	COC1=C(CCC(=O)O)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	4196.8	Semi standard non polar	33892256
Picraquassioside A,4TBDMS,isomer #5	COC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C=CO2	4099.4	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 - Picraquassioside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05a9-8329000000-750fd8b9851348ace8c9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picraquassioside A GC-MS (4 TMS) - 70eV, Positive	splash10-00di-1243049000-89c14e3d018fcb792c1b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Picraquassioside 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 - Picraquassioside A 10V, Positive-QTOF	splash10-00m0-0079000000-22aa2d655ef7b7a43b60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 20V, Positive-QTOF	splash10-014r-1591000000-58ef775ffdf9b2a2e96c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 40V, Positive-QTOF	splash10-00n3-4950000000-bef17e0415a0498dafa4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 10V, Negative-QTOF	splash10-000b-0169000000-79f4d1e9dd0f11619d2f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 20V, Negative-QTOF	splash10-00kr-1394000000-95bcfbc30fd56691ba7d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 40V, Negative-QTOF	splash10-0673-4390000000-aeaa9c01556fcf505def	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 10V, Negative-QTOF	splash10-0002-0019000000-81a447e505e827bf23d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 20V, Negative-QTOF	splash10-0f9i-3879000000-2d84b08944cd34ce9af1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 40V, Negative-QTOF	splash10-000i-2942000000-dba4ac8c6215d6b7efe9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 10V, Positive-QTOF	splash10-0002-0149000000-b17c50972d905c979480	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 20V, Positive-QTOF	splash10-004r-0973000000-37f10b8c2dee1b630022	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Picraquassioside A 40V, Positive-QTOF	splash10-002u-6690000000-ed53d3cf5609b64a364d	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB021201

KNApSAcK ID

C00046308

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85502992

PDB ID

Not Available

ChEBI ID

Not Available

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 Picraquassioside A (HMDB0041285)

MOL for HMDB0041285 (Picraquassioside A)

3D MOL for HMDB0041285 (Picraquassioside A)

3D SDF for HMDB0041285 (Picraquassioside A)

3D-SDF for HMDB0041285 (Picraquassioside A)

PDB for HMDB0041285 (Picraquassioside A)

3D PDB for HMDB0041285 (Picraquassioside A)

SMILES for HMDB0041285 (Picraquassioside A)

INCHI for HMDB0041285 (Picraquassioside A)

Structure for HMDB0041285 (Picraquassioside A)

3D Structure for HMDB0041285 (Picraquassioside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra