MiMeDB: Showing metabocard for Coniferin (MMDBc0052970)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 21:10:34 UTC

Update Date

2024-04-30 20:45:12 UTC

Metabolite ID

MMDBc0052970

Metabolite Identification

Common Name

Coniferin

Description

Coniferin, also known as coniferoside or abietin, 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 exists in all living organisms, ranging from bacteria to humans. Coniferin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Coniferin.

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>
MMDBc0052970

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₆H₂₂O₈

Average Mass

342.3411

Monoisotopic Mass

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

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0759-9556000000-d50730990c533e558e82	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2131039000-cd8f01087972e82351ed	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-014i-0009000000-65a612073ce47017ce11	2020-07-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03gl-0907000000-0d21f83e25774ba0717e	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0901000000-2a7d23914a39f0770405	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03ei-2900000000-05b53e9f75d7579a04b5	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-0709000000-f36f1c9d16f3e389f3e6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0902000000-32a6d5855356df41635a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fs-2900000000-69153800d95873c33228	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dj-0943000000-a485932aa39f39c0ae69	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i0-4932000000-c748bb7e8d1848b4f2c0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000j-2902000000-7422d619262b29c3e0f1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002e-0429000000-a9e8c4c6fd1a9702c50a	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0911000000-3d8ce1e2b4fc8441ffd5	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03el-2910000000-554d1e09d40aac758ead	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0013682

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

References

Synthesis Reference

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]

Showing metabocard for Coniferin (MMDBc0052970)

MOL for #<Metabolite:0x00007fecc1853300>

3D MOL for #<Metabolite:0x00007fecc1853300>

3D SDF for #<Metabolite:0x00007fecc1853300>

3D-SDF for #<Metabolite:0x00007fecc1853300>

PDB for #<Metabolite:0x00007fecc1853300>

3D PDB for #<Metabolite:0x00007fecc1853300>

SMILES for #<Metabolite:0x00007fecc1853300>

INCHI for #<Metabolite:0x00007fecc1853300>

Structure for #<Metabolite:0x00007fecc1853300>

3D Structure for #<Metabolite:0x00007fecc1853300>