Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:38:37 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038347

Secondary Accession Numbers

HMDB38347

Metabolite Identification

Common Name

Methylpicraquassioside A

Description

Methylpicraquassioside 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. Methylpicraquassioside A has been detected, but not quantified in, herbs and spices. This could make methylpicraquassioside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methylpicraquassioside A.

Structure

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


  Mrv0541 05061310232D          

 29 31  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25 14  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27  6  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
M  END

HMDB0038347
     RDKit          3D
Methylpicraquassioside A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.3972    3.4413   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    3.1621   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    1.9093   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.1369   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    1.7306    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.4910    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -0.7843    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.0800    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.1042    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.1451   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    0.1078    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.0843    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -0.3536    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -1.6231    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    1.4760   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    1.4146   -1.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.0584   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    3.0020   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.9214   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    1.3593   -1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.2855   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -3.2371   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -4.4531   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -5.0153   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -4.1192    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.9923    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -1.7458    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -1.5510    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -1.0763    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    4.1916   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    2.5232   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    3.9019   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    2.5802    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.9758    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.5139    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    0.5283    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -1.0933   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.6359   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.3889    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -0.2981    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -2.2793    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.0679    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    1.7740   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    2.4816    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.5718   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.5198   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    2.3552   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -2.5475   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -6.0142   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867   -4.2083    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.0208    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -1.7591    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -1.2468   -0.1447 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  7  1  0
 19 10  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END


  Mrv0541 05061310232D          

 29 31  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25  1  1  0  0  0  0
 25 14  1  0  0  0  0
 26  2  1  0  0  0  0
 26 18  1  0  0  0  0
 27  6  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038347

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=CC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O10/c1-25-14(21)4-3-9-12(7-11-10(5-6-27-11)18(9)26-2)28-19-17(24)16(23)15(22)13(8-20)29-19/h5-7,13,15-17,19-20,22-24H,3-4,8H2,1-2H3

> <INCHI_KEY>
YCIAHAYEVBEGKT-UHFFFAOYSA-N

> <FORMULA>
C19H24O10

> <MOLECULAR_WEIGHT>
412.3879

> <EXACT_MASS>
412.136946988

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.51226291501375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.3687244536666657

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196085108995447

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200124910446473

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6652222874984717

> <JCHEM_POLAR_SURFACE_AREA>
148.05

> <JCHEM_REFRACTIVITY>
96.16529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038347
     RDKit          3D
Methylpicraquassioside A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.3972    3.4413   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    3.1621   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    1.9093   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.1369   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    1.7306    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.4910    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -0.7843    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.0800    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.1042    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.1451   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    0.1078    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.0843    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -0.3536    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -1.6231    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    1.4760   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    1.4146   -1.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.0584   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    3.0020   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.9214   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    1.3593   -1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.2855   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -3.2371   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -4.4531   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -5.0153   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -4.1192    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.9923    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -1.7458    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -1.5510    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -1.0763    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    4.1916   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    2.5232   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    3.9019   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    2.5802    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.9758    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.5139    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    0.5283    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -1.0933   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.6359   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.3889    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -0.2981    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -2.2793    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.0679    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    1.7740   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    2.4816    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.5718   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.5198   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    2.3552   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -2.5475   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -6.0142   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867   -4.2083    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.0208    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -1.7591    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -1.2468   -0.1447 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  7  1  0
 19 10  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  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       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.654   0.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.185   0.643   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.335  12.320   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668  10.010   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.812   2.050   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    4    9                                                       
CONECT    4    3   14                                                       
CONECT    5    6   10                                                       
CONECT    6    5   27                                                       
CONECT    7   11   12                                                       
CONECT    8   13   20                                                       
CONECT    9    3   12   18                                                  
CONECT   10    5   11   18                                                  
CONECT   11    7   10   27                                                  
CONECT   12    7    9   28                                                  
CONECT   13    8   15   29                                                  
CONECT   14    4   21   25                                                  
CONECT   15   13   16   22                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   19   24                                                  
CONECT   18    9   10   26                                                  
CONECT   19   17   28   29                                                  
CONECT   20    8                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25    1   14                                                       
CONECT   26    2   18                                                       
CONECT   27    6   11                                                       
CONECT   28   12   19                                                       
CONECT   29   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0038347
HETATM    1  C1  UNL     1      -3.397   3.441  -1.944  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.575   3.162  -0.842  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.657   1.909  -0.168  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.489   1.137  -0.636  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.751   1.731   0.968  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.841   0.491   1.760  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.661  -0.784   1.073  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.438  -1.080   0.453  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.521  -0.104   0.466  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.798  -0.145  -0.056  1.00  0.00           C  
HETATM   11  O4  UNL     1       2.790   0.108   0.921  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.011   0.084   0.250  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.134  -0.354   1.165  1.00  0.00           C  
HETATM   14  O5  UNL     1       4.842  -1.623   1.625  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.250   1.476  -0.296  1.00  0.00           C  
HETATM   16  O6  UNL     1       4.923   1.415  -1.511  1.00  0.00           O  
HETATM   17  C11 UNL     1       2.864   2.058  -0.611  1.00  0.00           C  
HETATM   18  O7  UNL     1       2.957   3.002  -1.625  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.024   0.921  -1.125  1.00  0.00           C  
HETATM   20  O8  UNL     1       0.775   1.359  -1.547  1.00  0.00           O  
HETATM   21  C13 UNL     1      -0.186  -2.285  -0.149  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.196  -3.237  -0.132  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.241  -4.453  -0.617  1.00  0.00           O  
HETATM   24  C15 UNL     1      -2.402  -5.015  -0.377  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.192  -4.119   0.317  1.00  0.00           C  
HETATM   26  C17 UNL     1      -2.410  -2.992   0.465  1.00  0.00           C  
HETATM   27  C18 UNL     1      -2.623  -1.746   1.069  1.00  0.00           C  
HETATM   28  O10 UNL     1      -3.843  -1.551   1.656  1.00  0.00           O  
HETATM   29  C19 UNL     1      -4.945  -1.076   0.952  1.00  0.00           C  
HETATM   30  H1  UNL     1      -4.144   4.192  -1.618  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.896   2.523  -2.353  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.757   3.902  -2.735  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.014   2.580   1.687  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.693   1.976   0.683  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.036   0.514   2.565  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.786   0.528   2.358  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.113  -1.093  -0.529  1.00  0.00           H  
HETATM   38  H9  UNL     1       3.991  -0.636  -0.596  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.192   0.389   2.010  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.086  -0.298   0.643  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.563  -2.279   1.503  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.762   2.068   0.469  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.835   1.774  -1.431  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.391   2.482   0.294  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.021   2.572  -2.517  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.545   0.520  -2.022  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.735   2.355  -1.539  1.00  0.00           H  
HETATM   48  H19 UNL     1       0.752  -2.547  -0.640  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.750  -6.014  -0.649  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.187  -4.208   0.685  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.200  -0.021   1.174  1.00  0.00           H  
HETATM   52  H23 UNL     1      -5.805  -1.759   1.199  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.762  -1.247  -0.145  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8    8   27
CONECT    8    9   21
CONECT    9   10
CONECT   10   11   19   37
CONECT   11   12
CONECT   12   13   15   38
CONECT   13   14   39   40
CONECT   14   41
CONECT   15   16   17   42
CONECT   16   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   46
CONECT   20   47
CONECT   21   22   22   48
CONECT   22   23   26
CONECT   23   24
CONECT   24   25   25   49
CONECT   25   26   50
CONECT   26   27   27
CONECT   27   28
CONECT   28   29
CONECT   29   51   52   53
END

HMDB0038347
     RDKit          3D
Methylpicraquassioside A
 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.3972    3.4413   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747    3.1621   -0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571    1.9093   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    1.1369   -0.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    1.7306    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411    0.4910    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610   -0.7843    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.0800    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.1042    0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -0.1451   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896    0.1078    0.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108    0.0843    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -0.3536    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -1.6231    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    1.4760   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    1.4146   -1.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640    2.0584   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    3.0020   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.9214   -1.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    1.3593   -1.5473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864   -2.2855   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -3.2371   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412   -4.4531   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -5.0153   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -4.1192    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103   -2.9923    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -1.7458    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428   -1.5510    1.6559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -1.0763    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    4.1916   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    2.5232   -2.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7566    3.9019   -2.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142    2.5802    1.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.9758    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.5139    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7860    0.5283    2.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -1.0933   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.6359   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1922    0.3889    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864   -0.2981    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629   -2.2793    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.0679    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354    1.7740   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    2.4816    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.5718   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.5198   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353    2.3552   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523   -2.5475   -0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -6.0142   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867   -4.2083    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -0.0208    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8046   -1.7591    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620   -1.2468   -0.1447 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  7  1  0
 19 10  1  0
 26 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 24 49  1  0
 25 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₉H₂₄O₁₀

Average Molecular Weight

412.3879

Monoisotopic Molecular Weight

412.136946988

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=CC2=C1OC

InChI Identifier

InChI=1S/C19H24O10/c1-25-14(21)4-3-9-12(7-11-10(5-6-27-11)18(9)26-2)28-19-17(24)16(23)15(22)13(8-20)29-19/h5-7,13,15-17,19-20,22-24H,3-4,8H2,1-2H3

InChI Key

YCIAHAYEVBEGKT-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
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Benzenoid
Methyl ester
Heteroaromatic compound
Furan
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Organic oxide
Alcohol
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane ()

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

fungicide ()
plant activator ()

Biological role

fungicide ()

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	67 - 69 °C	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	3.89 g/L	ALOGPS
logP	0.35	ALOGPS
logP	-0.37	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.17 m³·mol⁻¹	ChemAxon
Polarizability	40.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	194.211	31661259
DarkChem	[M-H]-	191.947	31661259
DeepCCS	[M+H]+	188.323	30932474
DeepCCS	[M-H]-	185.849	30932474
DeepCCS	[M-2H]-	220.288	30932474
DeepCCS	[M+Na]+	195.99	30932474
AllCCS	[M+H]+	196.0	32859911
AllCCS	[M+H-H2O]+	193.5	32859911
AllCCS	[M+NH4]+	198.2	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	193.6	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylpicraquassioside A	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=CC2=C1OC	3775.1	Standard polar	33892256
Methylpicraquassioside A	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=CC2=C1OC	3145.1	Standard non polar	33892256
Methylpicraquassioside A	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=CC2=C1OC	3459.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylpicraquassioside A,1TMS,isomer #1	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C2OC=CC2=C1OC	3312.7	Semi standard non polar	33892256
Methylpicraquassioside A,1TMS,isomer #2	COC(=O)CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=CC2=C1OC	3318.9	Semi standard non polar	33892256
Methylpicraquassioside A,1TMS,isomer #3	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=CC2=C1OC	3305.0	Semi standard non polar	33892256
Methylpicraquassioside A,1TMS,isomer #4	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3319.4	Semi standard non polar	33892256
Methylpicraquassioside A,2TMS,isomer #1	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C2OC=CC2=C1OC	3252.9	Semi standard non polar	33892256
Methylpicraquassioside A,2TMS,isomer #2	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C2OC=CC2=C1OC	3245.1	Semi standard non polar	33892256
Methylpicraquassioside A,2TMS,isomer #3	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3250.2	Semi standard non polar	33892256
Methylpicraquassioside A,2TMS,isomer #4	COC(=O)CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=CC2=C1OC	3266.3	Semi standard non polar	33892256
Methylpicraquassioside A,2TMS,isomer #5	COC(=O)CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3271.1	Semi standard non polar	33892256
Methylpicraquassioside A,2TMS,isomer #6	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3275.0	Semi standard non polar	33892256
Methylpicraquassioside A,3TMS,isomer #1	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C2OC=CC2=C1OC	3235.6	Semi standard non polar	33892256
Methylpicraquassioside A,3TMS,isomer #2	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3259.3	Semi standard non polar	33892256
Methylpicraquassioside A,3TMS,isomer #3	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3238.7	Semi standard non polar	33892256
Methylpicraquassioside A,3TMS,isomer #4	COC(=O)CCC1=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3239.1	Semi standard non polar	33892256
Methylpicraquassioside A,4TMS,isomer #1	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C2OC=CC2=C1OC	3263.1	Semi standard non polar	33892256
Methylpicraquassioside A,1TBDMS,isomer #1	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C2OC=CC2=C1OC	3546.4	Semi standard non polar	33892256
Methylpicraquassioside A,1TBDMS,isomer #2	COC(=O)CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=CC2=C1OC	3580.4	Semi standard non polar	33892256
Methylpicraquassioside A,1TBDMS,isomer #3	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=CC2=C1OC	3554.7	Semi standard non polar	33892256
Methylpicraquassioside A,1TBDMS,isomer #4	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=CC2=C1OC	3579.3	Semi standard non polar	33892256
Methylpicraquassioside A,2TBDMS,isomer #1	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C2OC=CC2=C1OC	3714.0	Semi standard non polar	33892256
Methylpicraquassioside A,2TBDMS,isomer #2	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=CC2=C1OC	3700.9	Semi standard non polar	33892256
Methylpicraquassioside A,2TBDMS,isomer #3	COC(=O)CCC1=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=CC2=C1OC	3710.9	Semi standard non polar	33892256
Methylpicraquassioside A,2TBDMS,isomer #4	COC(=O)CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C2OC=CC2=C1OC	3712.0	Semi standard non polar	33892256
Methylpicraquassioside A,2TBDMS,isomer #5	COC(=O)CCC1=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C2OC=CC2=C1OC	3723.1	Semi standard non polar	33892256
Methylpicraquassioside A,2TBDMS,isomer #6	COC(=O)CCC1=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C2OC=CC2=C1OC	3722.2	Semi standard non polar	33892256
Methylpicraquassioside A,3TBDMS,isomer #1	COC(=O)CCC1=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)C=C2OC=CC2=C1OC	3879.7	Semi standard non polar	33892256
Methylpicraquassioside A,3TBDMS,isomer #2	COC(=O)CCC1=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)C=C2OC=CC2=C1OC	3906.4	Semi standard non polar	33892256
Methylpicraquassioside A,3TBDMS,isomer #3	COC(=O)CCC1=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)C=C2OC=CC2=C1OC	3877.6	Semi standard non polar	33892256
Methylpicraquassioside A,3TBDMS,isomer #4	COC(=O)CCC1=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)C=C2OC=CC2=C1OC	3880.6	Semi standard non polar	33892256
Methylpicraquassioside A,4TBDMS,isomer #1	COC(=O)CCC1=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)C=C2OC=CC2=C1OC	4077.8	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 - Methylpicraquassioside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac9-6209000000-8262a2a8af5b0bd8710f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylpicraquassioside A GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3384149000-f302598b0552cc4c037f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylpicraquassioside 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 - Methylpicraquassioside A 10V, Positive-QTOF	splash10-0w30-0196200000-410637ee02261c65d85a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 20V, Positive-QTOF	splash10-0uei-1291000000-e0437d1722dd8eaefec0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 40V, Positive-QTOF	splash10-000i-4980000000-c04f8191f27e9afa1bda	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 10V, Negative-QTOF	splash10-03dj-1295700000-c4064a126ccceefea4c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 20V, Negative-QTOF	splash10-00l2-1193000000-13b728d710655b06f580	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 40V, Negative-QTOF	splash10-015a-3190000000-0943eac652aec5c18db7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 10V, Negative-QTOF	splash10-03di-0011900000-8fae8a09c6e77fc4b598	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 20V, Negative-QTOF	splash10-03fr-1129400000-d6242de99c9093f51a0a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 40V, Negative-QTOF	splash10-0a5j-4493200000-9d3470e6a91b8e272c87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 10V, Positive-QTOF	splash10-03di-0011900000-b02043fdd19c5ae24b13	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 20V, Positive-QTOF	splash10-0ufr-0984200000-e53a1c6ca25f37183d45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylpicraquassioside A 40V, Positive-QTOF	splash10-0udi-3291000000-66f4e9a5f7f8b3d7aa65	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB017682

KNApSAcK ID

Not Available

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

85363137

PDB ID

Not Available

ChEBI ID

168202

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 Methylpicraquassioside A (HMDB0038347)

MOL for HMDB0038347 (Methylpicraquassioside A)

3D MOL for HMDB0038347 (Methylpicraquassioside A)

3D SDF for HMDB0038347 (Methylpicraquassioside A)

3D-SDF for HMDB0038347 (Methylpicraquassioside A)

PDB for HMDB0038347 (Methylpicraquassioside A)

3D PDB for HMDB0038347 (Methylpicraquassioside A)

SMILES for HMDB0038347 (Methylpicraquassioside A)

INCHI for HMDB0038347 (Methylpicraquassioside A)

Structure for HMDB0038347 (Methylpicraquassioside A)

3D Structure for HMDB0038347 (Methylpicraquassioside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra