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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:50:04 UTC

Update Date

2021-09-23 22:50:07 UTC

HMDB ID

HMDB0303040

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Caffeic acid 3-glucoside

Description

Caffeic acid 3-glucoside is a member of the class of compounds known as phenolic glycosides. Phenolic glycosides 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. Caffeic acid 3-glucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Caffeic acid 3-glucoside can be found in american cranberry, which makes caffeic acid 3-glucoside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533007131513482D          

 31 32  0  0  1  0            999 V2000
   -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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  1  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 12 20  1  6  0  0  0
 13 21  1  6  0  0  0
 14 22  1  6  0  0  0
 23  9  1  0  0  0  0
 15 23  1  1  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 26  4  1  0  0  0  0
 10 27  1  6  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  1  0  0  0
 15 31  1  6  0  0  0
M  END

HMDB0303040
     RDKit          3D
Caffeic acid 3-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6916    2.2137    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    1.1187    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    0.3940    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.6135    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.5198    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.1272   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -2.3389   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -2.9731   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -2.3780   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -3.0631   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.1566   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.6211   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.5535    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8727    0.2970    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.1277    0.8118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3894   -1.1787    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -2.2401    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    1.2238   -0.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9053    1.7341    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    2.2794   -0.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1254    3.3779   -0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.5366   -0.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6133    2.4166   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.5447   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    0.6321    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.1833    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -1.0435    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -2.8158   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -3.9221   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.6303   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    1.0715    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.0380    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -1.1276   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -1.3318   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735   -2.8696    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.8018   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    2.3456   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    2.5063    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    4.1727   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.9537   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    1.8819   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    0.4085    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  6  1  0
 22 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 13 31  1  1
 15 32  1  1
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  6
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  6
 23 41  1  0
 24 42  1  0
M  END


  Mrv1533007131513482D          

 31 32  0  0  1  0            999 V2000
   -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
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  1  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 12 20  1  6  0  0  0
 13 21  1  6  0  0  0
 14 22  1  6  0  0  0
 23  9  1  0  0  0  0
 15 23  1  1  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 26  4  1  0  0  0  0
 10 27  1  6  0  0  0
 12 28  1  1  0  0  0
 13 29  1  6  0  0  0
 14 30  1  1  0  0  0
 15 31  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303040

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(=C(\[H])C1=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
QOPSZFXPZWQLOG-VHCZEJTMSA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44129360915364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-0.7391124766666665

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.826598845451711

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.425659029352783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354911903

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
79.1661

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caffeic acid 3-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303040
     RDKit          3D
Caffeic acid 3-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6916    2.2137    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    1.1187    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    0.3940    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.6135    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.5198    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.1272   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -2.3389   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -2.9731   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -2.3780   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -3.0631   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.1566   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.6211   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.5535    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8727    0.2970    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.1277    0.8118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3894   -1.1787    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -2.2401    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    1.2238   -0.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9053    1.7341    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    2.2794   -0.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1254    3.3779   -0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.5366   -0.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6133    2.4166   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.5447   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    0.6321    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.1833    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -1.0435    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -2.8158   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -3.9221   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.6303   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    1.0715    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.0380    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -1.1276   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -1.3318   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735   -2.8696    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.8018   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    2.3456   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    2.5063    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    4.1727   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.9537   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    1.8819   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    0.4085    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  6  1  0
 22 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 13 31  1  1
 15 32  1  1
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  6
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  6
 23 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      -0.000   1.540   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.001   2.310   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.667  12.320   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.335  12.320   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.001  10.010   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -6.668  10.010   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.335   7.700   0.000  0.00  0.00           H+0
CONECT    1    3    7                                                       
CONECT    2    4    7   25                                                  
CONECT    3    1    8                                                       
CONECT    4    2   11   26                                                  
CONECT    5    7    9                                                       
CONECT    6   10   16                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    9   17                                                  
CONECT    9    5    8   23                                                  
CONECT   10    6   12   24   27                                             
CONECT   11    4   18   19                                                  
CONECT   12   10   13   20   28                                             
CONECT   13   12   14   21   29                                             
CONECT   14   13   15   22   30                                             
CONECT   15   14   23   24   31                                             
CONECT   16    6                                                            
CONECT   17    8                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    9   15                                                       
CONECT   24   10   15                                                       
CONECT   25    2                                                            
CONECT   26    4                                                            
CONECT   27   10                                                            
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0303040
HETATM    1  O1  UNL     1       5.692   2.214   2.004  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.615   1.119   1.384  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.748   0.394   1.150  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.313   0.613   0.910  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.258  -0.520   0.272  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.048  -1.127  -0.245  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.160  -2.339  -0.902  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.067  -2.973  -1.416  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.840  -2.378  -1.268  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.262  -3.063  -1.813  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.694  -1.157  -0.611  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.547  -0.621  -0.499  1.00  0.00           O  
HETATM   13  C9  UNL     1      -0.992   0.554   0.083  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.873   0.297   1.083  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.189   0.128   0.812  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.389  -1.179   0.078  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.931  -2.240   0.873  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.791   1.224  -0.035  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.905   1.734   0.588  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.689   2.279  -0.196  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.125   3.378  -0.903  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.572   1.537  -0.893  1.00  0.00           C  
HETATM   23  O9  UNL     1      -0.613   2.417  -1.392  1.00  0.00           O  
HETATM   24  C15 UNL     1       1.818  -0.545  -0.105  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.381   0.632   0.380  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.423   1.183   1.094  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.217  -1.044   0.124  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.131  -2.816  -1.022  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.180  -3.922  -1.927  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.167  -2.630  -1.708  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.057   1.071   0.491  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.796   0.038   1.754  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.793  -1.128  -0.852  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.464  -1.332  -0.189  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.674  -2.870   0.981  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.043   0.802  -1.025  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.403   2.346  -0.023  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.344   2.506   0.828  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.597   4.173  -0.591  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.055   0.954  -1.713  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.087   1.882  -2.064  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.772   0.409   0.418  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   26
CONECT    5    6   27
CONECT    6    7    7   24
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   11
CONECT   10   30
CONECT   11   12   24   24
CONECT   12   13
CONECT   13   14   22   31
CONECT   14   15
CONECT   15   16   18   32
CONECT   16   17   33   34
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   41
CONECT   24   42
END

HMDB0303040
     RDKit          3D
Caffeic acid 3-glucoside
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6916    2.2137    2.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6152    1.1187    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    0.3940    1.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.6135    0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.5198    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480   -1.1272   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -2.3389   -0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671   -2.9731   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403   -2.3780   -1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623   -3.0631   -1.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -1.1566   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.6211   -0.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922    0.5535    0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8727    0.2970    1.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.1277    0.8118 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3894   -1.1787    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312   -2.2401    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7907    1.2238   -0.0354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9053    1.7341    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    2.2794   -0.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1254    3.3779   -0.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    1.5366   -0.8933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6133    2.4166   -1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.5447   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    0.6321    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.1833    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -1.0435    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1312   -2.8158   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -3.9221   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1669   -2.6303   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    1.0715    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959    0.0380    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932   -1.1276   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637   -1.3318   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6735   -2.8696    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.8018   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    2.3456   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436    2.5063    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    4.1727   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    0.9537   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    1.8819   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    0.4085    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11 24  2  0
 24  6  1  0
 22 13  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
 10 30  1  0
 13 31  1  1
 15 32  1  1
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  6
 19 37  1  0
 20 38  1  1
 21 39  1  0
 22 40  1  6
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Caffeic acid 3-glucoside	ChEBI
trans-Caffeic acid 3-O-beta-D-glucoside	ChEBI
Caffeate 3-glucoside	Generator
trans-Caffeate 3-O-b-D-glucoside	Generator
trans-Caffeate 3-O-beta-D-glucoside	Generator
trans-Caffeate 3-O-β-D-glucoside	Generator
trans-Caffeic acid 3-O-b-D-glucoside	Generator
trans-Caffeic acid 3-O-β-D-glucoside	Generator
3-O-b-D-Glucosyl-trans-caffeate	Generator
3-O-b-D-Glucosyl-trans-caffeic acid	Generator
3-O-beta-D-Glucosyl-trans-caffeate	Generator
3-O-Β-D-glucosyl-trans-caffeate	Generator
3-O-Β-D-glucosyl-trans-caffeic acid	Generator

Chemical Formula

C₁₅H₁₈O₉

Average Molecular Weight

342.3

Monoisotopic Molecular Weight

342.09508216

IUPAC Name

(2E)-3-(4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid

Traditional Name

caffeic acid 3-glucoside

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1

InChI Key

QOPSZFXPZWQLOG-VHCZEJTMSA-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
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Styrene
Phenol ether
Phenoxy compound
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:3293 )
monosaccharide derivative (CHEBI:3293 )
hydroxycinnamic acid (CHEBI:3293 )

Ontology

Not Available

American cranberry (FooDB: FOOD00192)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.61	ALOGPS
logP	-0.74	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	79.17 m³·mol⁻¹	ChemAxon
Polarizability	32.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	177.523	32859911
AllCCS	[M+H-H2O]+	174.65	32859911
AllCCS	[M+Na]+	180.937	32859911
AllCCS	[M+NH4]+	180.176	32859911
AllCCS	[M-H]-	174.886	32859911
AllCCS	[M+Na-2H]-	174.876	32859911
AllCCS	[M+HCOO]-	174.997	32859911
DeepCCS	[M+H]+	173.079	30932474
DeepCCS	[M-H]-	171.254	30932474
DeepCCS	[M-2H]-	204.534	30932474
DeepCCS	[M+Na]+	178.685	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Caffeic acid 3-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3787.9	Semi standard non polar	33892256
Caffeic acid 3-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3765.2	Standard non polar	33892256
Caffeic acid 3-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4143.6	Standard polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4009.6	Semi standard non polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3968.6	Standard non polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	3931.9	Standard polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3949.6	Semi standard non polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3911.2	Standard non polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3948.3	Standard polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3990.2	Semi standard non polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3930.5	Standard non polar	33892256
Caffeic acid 3-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3903.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 10V, Positive-QTOF	splash10-01sl-0916000000-e677e480f325aeeaf531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 20V, Positive-QTOF	splash10-01q9-0900000000-1e83f1ba36a7ce61b3ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 40V, Positive-QTOF	splash10-0089-1900000000-748ad099a27ea54d22ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 10V, Negative-QTOF	splash10-002f-2928000000-88b5911db1f82a296ebe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 20V, Negative-QTOF	splash10-004i-1911000000-5f8771b2b4e5a3712d4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 40V, Negative-QTOF	splash10-01u3-2900000000-614d23c371e61247c801	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 10V, Positive-QTOF	splash10-03di-0901000000-514f52cf631674533b29	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 20V, Positive-QTOF	splash10-03di-0901000000-90fe068e015786922d51	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 40V, Positive-QTOF	splash10-01ot-1910000000-9027d46fe5f0b7b47d34	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 10V, Negative-QTOF	splash10-0006-0409000000-a46e9c18202ca539f626	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 20V, Negative-QTOF	splash10-0041-0950000000-eb9b37358e2d2872dc9b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Caffeic acid 3-glucoside 40V, Negative-QTOF	splash10-0019-0900000000-afb4cbb449fbf6430a6c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3293

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

Not Available

Showing metabocard for Caffeic acid 3-glucoside (HMDB0303040)

MOL for HMDB0303040 (Caffeic acid 3-glucoside)

3D MOL for HMDB0303040 (Caffeic acid 3-glucoside)

3D SDF for HMDB0303040 (Caffeic acid 3-glucoside)

3D-SDF for HMDB0303040 (Caffeic acid 3-glucoside)

PDB for HMDB0303040 (Caffeic acid 3-glucoside)

3D PDB for HMDB0303040 (Caffeic acid 3-glucoside)

SMILES for HMDB0303040 (Caffeic acid 3-glucoside)

INCHI for HMDB0303040 (Caffeic acid 3-glucoside)

Structure for HMDB0303040 (Caffeic acid 3-glucoside)

3D Structure for HMDB0303040 (Caffeic acid 3-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra