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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-04-03 14:10:31 UTC

Update Date

2022-03-07 02:51:34 UTC

HMDB ID

HMDB0013682

Secondary Accession Numbers

HMDB0036585
HMDB13682
HMDB36585

Metabolite Identification

Common Name

Coniferin

Description

Coniferin (CAS: 531-29-3), also known as abietin or coniferoside, 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. Coniferin is an extremely weak basic (essentially neutral) compound (based on its pKa). Coniferin is a monosaccharide derivative consisting of coniferol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Coniferin is found in asparagus and has been isolated from Scorzonera hispanica (black salsify).

Structure

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

HMDB0013682
     RDKit          3D
Coniferin
 46 47  0  0  0  0  0  0  0  0999 V2000
    1.1304   -3.4270   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.3885   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.4506   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.4977   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.5397    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -0.6750    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    0.1387    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -0.0305    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.1984    2.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.4559    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.5203    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.4206    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.4420   -0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.4595    0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6649   -0.2458    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.2067    1.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9310   -0.5913    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -1.9133    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.6819    1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1729    2.3186    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    2.0496   -0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7307    1.9453   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    1.1518   -0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5275    1.9843   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -4.0760   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -4.0848   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -2.9586   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.3081   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.4978   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.9687    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901   -0.8809    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.8986    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    0.6844    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.1959    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.3183    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.2470    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.0558    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -0.2450    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.5785   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -2.1979    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    2.0678    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    3.2940    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    3.1280   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    2.0958   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    0.4288   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.3521   -2.1775 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  2  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  1
 16 37  1  1
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
M  END


  Mrv1652309272007402D          

 24 25  0  0  0  0            999 V2000
10024.238610024.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.665810023.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.382010023.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.098010026.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.812110025.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.528210026.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.242210025.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.808910026.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.094110027.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10022.808910023.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.379210024.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.379210026.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10025.667710026.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.953410025.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.953410024.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10025.667710024.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.382210024.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10026.382210025.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.808910026.1459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.094510025.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10022.094510024.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10022.808910024.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10023.523410024.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10023.523410025.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 15  1  0  0  0  0
 16  2  1  0  0  0  0
 18  4  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23  1  1  1  0  0  0
 19  8  1  1  0  0  0
 20 12  1  6  0  0  0
 21 11  1  1  0  0  0
 22 10  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0013682

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
SFLMUHDGSQZDOW-FAOXUISGSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.3411

> <EXACT_MASS>
342.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61385649034087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.9134929586666661

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194585346172172

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199850891587376

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263612950507337

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
83.78099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coniferin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013682
     RDKit          3D
Coniferin
 46 47  0  0  0  0  0  0  0  0999 V2000
    1.1304   -3.4270   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.3885   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.4506   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.4977   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.5397    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -0.6750    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    0.1387    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -0.0305    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.1984    2.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.4559    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.5203    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.4206    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.4420   -0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.4595    0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6649   -0.2458    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.2067    1.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9310   -0.5913    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -1.9133    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.6819    1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1729    2.3186    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    2.0496   -0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7307    1.9453   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    1.1518   -0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5275    1.9843   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -4.0760   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -4.0848   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -2.9586   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.3081   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.4978   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.9687    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901   -0.8809    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.8986    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    0.6844    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.1959    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.3183    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.2470    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.0558    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -0.2450    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.5785   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -2.1979    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    2.0678    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    3.2940    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    3.1280   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    2.0958   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    0.4288   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.3521   -2.1775 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  2  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  1
 16 37  1  1
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8711.9128712.393   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8714.5768710.852   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8715.9138710.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8717.2508715.473   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8718.5838714.702   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8719.9198715.473   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8721.2528714.702   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8709.2438717.014   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8707.9098717.784   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8709.2438710.852   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8706.5748712.393   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8706.5748715.473   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8714.5808715.472   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8713.2468714.702   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8713.2468713.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8714.5808712.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8715.9138713.162   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8715.9138714.702   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8709.2438715.472   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8707.9108714.702   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8707.9108713.162   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8709.2438712.393   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8710.5778713.162   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0    8710.5778714.702   0.000  0.00  0.00           O+0
CONECT    1   15   23                                                       
CONECT    2    3   16                                                       
CONECT    3    2                                                            
CONECT    4    5   18                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    9   19                                                       
CONECT    9    8                                                            
CONECT   10   22                                                            
CONECT   11   21                                                            
CONECT   12   20                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16    1                                                  
CONECT   16   15   17    2                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13    4                                                  
CONECT   19   20   24    8                                                  
CONECT   20   19   21   12                                                  
CONECT   21   20   22   11                                                  
CONECT   22   21   23   10                                                  
CONECT   23   22   24    1                                                  
CONECT   24   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0013682
HETATM    1  C1  UNL     1       1.130  -3.427  -2.030  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.433  -2.388  -1.368  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.142  -1.451  -0.647  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.492  -1.498  -0.556  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.205  -0.540   0.180  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.641  -0.675   0.218  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.423   0.139   0.859  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.921  -0.030   0.879  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.370  -0.198   2.173  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.508   0.456   0.811  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.130   0.520   0.729  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.452  -0.421   0.009  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.908  -0.442  -0.132  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.829   0.460   0.413  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.665  -0.246   1.240  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.942   0.207   1.345  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.931  -0.591   0.524  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.864  -1.913   1.006  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.044   1.682   1.093  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.173   2.319   1.977  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.631   2.050  -0.306  1.00  0.00           C  
HETATM   22  O7  UNL     1      -4.731   1.945  -1.152  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.509   1.152  -0.731  1.00  0.00           C  
HETATM   24  O8  UNL     1      -1.528   1.984  -1.321  1.00  0.00           O  
HETATM   25  H1  UNL     1       1.662  -4.076  -1.287  1.00  0.00           H  
HETATM   26  H2  UNL     1       0.467  -4.085  -2.599  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.912  -2.959  -2.665  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.014  -2.308  -1.074  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.109  -1.498  -0.314  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.021   0.969   1.401  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.190  -0.881   0.215  1.00  0.00           H  
HETATM   32  H8  UNL     1       7.344   0.899   0.467  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.552   0.684   2.553  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.059   1.196   1.379  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.634   1.318   1.241  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.335   1.247   1.009  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.261   0.056   2.421  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.952  -0.245   0.715  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.735  -0.578  -0.546  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.912  -2.198   1.072  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.059   2.068   1.292  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.328   3.294   2.021  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.338   3.128  -0.293  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.508   2.096  -2.093  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.789   0.429  -1.525  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.836   2.352  -2.177  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   28
CONECT    5    6   10   10
CONECT    6    7    7   29
CONECT    7    8   30
CONECT    8    9   31   32
CONECT    9   33
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13
CONECT   13   14
CONECT   14   15   23   36
CONECT   15   16
CONECT   16   17   19   37
CONECT   17   18   38   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   45
CONECT   24   46
END

HMDB0013682
     RDKit          3D
Coniferin
 46 47  0  0  0  0  0  0  0  0999 V2000
    1.1304   -3.4270   -2.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.3885   -1.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -1.4506   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.4977   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -0.5397    0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -0.6750    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    0.1387    0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -0.0305    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.1984    2.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.4559    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    0.5203    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.4206    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076   -0.4420   -0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.4595    0.4132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6649   -0.2458    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425    0.2067    1.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9310   -0.5913    0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -1.9133    1.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.6819    1.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1729    2.3186    1.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315    2.0496   -0.3059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7307    1.9453   -1.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094    1.1518   -0.7306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5275    1.9843   -1.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -4.0760   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -4.0848   -2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121   -2.9586   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141   -2.3081   -1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -1.4978   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207    0.9687    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1901   -0.8809    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3435    0.8986    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    0.6844    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.1959    1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    1.3183    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    1.2470    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613    0.0558    2.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -0.2450    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348   -0.5785   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -2.1979    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    2.0678    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    3.2940    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    3.1280   -0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    2.0958   -2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7892    0.4288   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    2.3521   -2.1775 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  2  0
  7  8  1  0
  8  9  1  0
  5 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  3  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  1
 16 37  1  1
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  0
 21 43  1  1
 22 44  1  0
 23 45  1  6
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-O-(beta-D-Glucosyl)-trans-coniferol	ChEBI
Coniferyl alcohol beta-D-glucoside	ChEBI
4-O-(b-D-Glucosyl)-trans-coniferol	Generator
4-O-(Β-D-glucosyl)-trans-coniferol	Generator
Coniferyl alcohol b-D-glucoside	Generator
Coniferyl alcohol β-D-glucoside	Generator
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside	HMDB
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-delta-glucopyranoside	HMDB
Abietin	HMDB
Coniferoside	HMDB
Coniferyl alcohol beta-delta-glucoside	HMDB
Coniferyl alcohol-4-O-beta-D-glucopyranoside	HMDB
(e)-Coniferin	HMDB
3-(4beta-D-Glucopyranosyloxy-3-methoxy)phenyl-(2E)-propenol	HMDB
3-(4beta-D-Glucopyranosyloxy-3-methoxy)phenyl-2E-propenol	HMDB
3-(4Β-D-glucopyranosyloxy-3-methoxy)phenyl-(2E)-propenol	HMDB
3-(4Β-D-glucopyranosyloxy-3-methoxy)phenyl-2E-propenol	HMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl beta-glucopyranoside	HMDB
4-(3-Hydroxy-1-propen-1-yl)-2-methoxyphenyl β-glucopyranoside	HMDB
4-Hydroxy-3-methoxy-1-(gamma-hydroxypropenyl)benzene-4-D-glucoside	HMDB
4-Hydroxy-3-methoxy-1-(γ-hydroxypropenyl)benzene-4-D-glucoside	HMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl beta-D-glucopyranoside	HMDB
4-[(1E)-3-Hydroxy-1-propen-1-yl]-2-methoxyphenyl β-D-glucopyranoside	HMDB
Coniferyl alcohol 4-O-glucoside	HMDB
Coniferyl alcohol beta-glucoside	HMDB
Coniferyl alcohol β-glucoside	HMDB
Laricin	HMDB
trans-Coniferin	HMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenyl-beta-D-glucopyranoside	HMDB
4-(3-Hydroxy-1-propenyl)-2-methoxyphenyl-β-D-glucopyranoside	HMDB
Coniferosid	HMDB
Coniferin	HMDB

Chemical Formula

C₁₆H₂₂O₈

Average Molecular Weight

342.3411

Monoisotopic Molecular Weight

342.13146768

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

Traditional Name

coniferin

CAS Registry Number

124151-33-3

SMILES

COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C1

InChI Identifier

InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

InChI Key

SFLMUHDGSQZDOW-FAOXUISGSA-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
O-glycosyl compound
Cinnamyl alcohol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:16220 )
monosaccharide derivative (CHEBI:16220 )
cinnamyl alcohol beta-D-glucoside (CHEBI:16220 )
Coniferyl alcohol derivatives (C00761 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0013682)
Extracellular (HMDB: HMDB0013682)

Source

Exogenous

Exogenous (HMDB: HMDB0013682)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Almond (FooDB: FOOD00148)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Endogenous

Endogenous (HMDB: HMDB0013682)

Process

Not Available

Role

Industrial application

Agriculture

Pesticide

Herbicide (HMDB: HMDB0013682)

Pesticide (HMDB: HMDB0013682)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	186 °C	Not Available
Boiling Point	625.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	57970 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.510 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.74 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-0.91	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.78 m³·mol⁻¹	ChemAxon
Polarizability	34.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	180.898	31661259
DarkChem	[M-H]-	180.184	31661259
DeepCCS	[M+H]+	183.778	30932474
DeepCCS	[M-H]-	181.383	30932474
DeepCCS	[M-2H]-	214.365	30932474
DeepCCS	[M+Na]+	189.691	30932474
AllCCS	[M+H]+	181.6	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.3	32859911
AllCCS	[M+Na]+	185.1	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	178.5	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.01 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0509 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.35 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	178.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1217.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	89.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	292.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	309.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	519.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	665.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	245.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	842.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	291.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	110.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Coniferin	COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C1	3778.3	Standard polar	33892256
Coniferin	COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C1	3172.4	Standard non polar	33892256
Coniferin	COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C1	3074.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Coniferin,1TMS,isomer #1	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2974.7	Semi standard non polar	33892256
Coniferin,1TMS,isomer #2	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2943.1	Semi standard non polar	33892256
Coniferin,1TMS,isomer #3	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2937.9	Semi standard non polar	33892256
Coniferin,1TMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2952.1	Semi standard non polar	33892256
Coniferin,1TMS,isomer #5	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3005.1	Semi standard non polar	33892256
Coniferin,2TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2926.8	Semi standard non polar	33892256
Coniferin,2TMS,isomer #10	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2960.7	Semi standard non polar	33892256
Coniferin,2TMS,isomer #2	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2945.9	Semi standard non polar	33892256
Coniferin,2TMS,isomer #3	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2942.7	Semi standard non polar	33892256
Coniferin,2TMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2928.4	Semi standard non polar	33892256
Coniferin,2TMS,isomer #5	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2948.2	Semi standard non polar	33892256
Coniferin,2TMS,isomer #6	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2914.8	Semi standard non polar	33892256
Coniferin,2TMS,isomer #7	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2917.4	Semi standard non polar	33892256
Coniferin,2TMS,isomer #8	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2949.6	Semi standard non polar	33892256
Coniferin,2TMS,isomer #9	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2914.2	Semi standard non polar	33892256
Coniferin,3TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2906.5	Semi standard non polar	33892256
Coniferin,3TMS,isomer #10	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2912.7	Semi standard non polar	33892256
Coniferin,3TMS,isomer #2	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2921.2	Semi standard non polar	33892256
Coniferin,3TMS,isomer #3	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2906.3	Semi standard non polar	33892256
Coniferin,3TMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2918.1	Semi standard non polar	33892256
Coniferin,3TMS,isomer #5	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2936.0	Semi standard non polar	33892256
Coniferin,3TMS,isomer #6	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2909.8	Semi standard non polar	33892256
Coniferin,3TMS,isomer #7	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2912.0	Semi standard non polar	33892256
Coniferin,3TMS,isomer #8	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2921.6	Semi standard non polar	33892256
Coniferin,3TMS,isomer #9	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2894.8	Semi standard non polar	33892256
Coniferin,4TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2917.2	Semi standard non polar	33892256
Coniferin,4TMS,isomer #2	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2937.1	Semi standard non polar	33892256
Coniferin,4TMS,isomer #3	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2909.1	Semi standard non polar	33892256
Coniferin,4TMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2933.8	Semi standard non polar	33892256
Coniferin,4TMS,isomer #5	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2920.3	Semi standard non polar	33892256
Coniferin,5TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2962.5	Semi standard non polar	33892256
Coniferin,1TBDMS,isomer #1	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3229.2	Semi standard non polar	33892256
Coniferin,1TBDMS,isomer #2	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3211.7	Semi standard non polar	33892256
Coniferin,1TBDMS,isomer #3	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3201.2	Semi standard non polar	33892256
Coniferin,1TBDMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3215.7	Semi standard non polar	33892256
Coniferin,1TBDMS,isomer #5	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3239.0	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3453.2	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #10	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3480.7	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #2	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3459.6	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #3	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3458.0	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3450.4	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #5	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3464.2	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #6	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3443.8	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #7	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3444.1	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #8	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3463.4	Semi standard non polar	33892256
Coniferin,2TBDMS,isomer #9	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3442.7	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3661.9	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #10	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3670.1	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #2	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3665.6	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #3	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3669.2	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[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	3651.4	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #5	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[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	3673.5	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #6	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3637.5	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #7	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3664.6	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #8	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3677.6	Semi standard non polar	33892256
Coniferin,3TBDMS,isomer #9	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3631.0	Semi standard non polar	33892256
Coniferin,4TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[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	3829.9	Semi standard non polar	33892256
Coniferin,4TBDMS,isomer #2	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[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	3858.9	Semi standard non polar	33892256
Coniferin,4TBDMS,isomer #3	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3826.1	Semi standard non polar	33892256
Coniferin,4TBDMS,isomer #4	COC1=CC(/C=C/CO)=CC=C1O[C@@H]1O[C@H](CO[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[Si](C)(C)C(C)(C)C	3839.9	Semi standard non polar	33892256
Coniferin,4TBDMS,isomer #5	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3821.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Coniferin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0759-9556000000-d50730990c533e558e82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coniferin GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2131039000-cd8f01087972e82351ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Coniferin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Coniferin NA , positive-QTOF	splash10-014i-0009000000-65a612073ce47017ce11	2020-07-21	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 10V, Positive-QTOF	splash10-03gl-0907000000-0d21f83e25774ba0717e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 20V, Positive-QTOF	splash10-03e9-0901000000-2a7d23914a39f0770405	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 40V, Positive-QTOF	splash10-03ei-2900000000-05b53e9f75d7579a04b5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 10V, Negative-QTOF	splash10-002f-0709000000-f36f1c9d16f3e389f3e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 20V, Negative-QTOF	splash10-03fr-0902000000-32a6d5855356df41635a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 40V, Negative-QTOF	splash10-03fs-2900000000-69153800d95873c33228	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 10V, Negative-QTOF	splash10-03dj-0943000000-a485932aa39f39c0ae69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 20V, Negative-QTOF	splash10-08i0-4932000000-c748bb7e8d1848b4f2c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 40V, Negative-QTOF	splash10-000j-2902000000-7422d619262b29c3e0f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 10V, Positive-QTOF	splash10-002e-0429000000-a9e8c4c6fd1a9702c50a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 20V, Positive-QTOF	splash10-00kb-0911000000-3d8ce1e2b4fc8441ffd5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Coniferin 40V, Positive-QTOF	splash10-03el-2910000000-554d1e09d40aac758ead	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)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Coniferin

METLIN ID

Not Available

PubChem Compound

5280372

PDB ID

Not Available

ChEBI ID

16220

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1064371

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Showing metabocard for Coniferin (HMDB0013682)

MOL for HMDB0013682 (Coniferin)

3D MOL for HMDB0013682 (Coniferin)

3D SDF for HMDB0013682 (Coniferin)

3D-SDF for HMDB0013682 (Coniferin)

PDB for HMDB0013682 (Coniferin)

3D PDB for HMDB0013682 (Coniferin)

SMILES for HMDB0013682 (Coniferin)

INCHI for HMDB0013682 (Coniferin)

Structure for HMDB0013682 (Coniferin)

3D Structure for HMDB0013682 (Coniferin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra