NP-MRD: Showing NP-Card for Coniferin (NP0002813)

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Record Information

Version

1.0

Created at

2020-11-23 19:41:05 UTC

Updated at

2021-08-19 23:59:25 UTC

NP-MRD ID

NP0002813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coniferin

Provided By

BMRB

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. Coniferin is found in Alpinia zerumbet, Angelica archangelica, Apis cerana, Artemisia stolonifera, Balanophora fungosa, Balanophora harlandii, Balanophora japonica, Balanophora laxiflora, Callitris drummondii, Camellia crassicolumna, Cardiocrinum cordatum, Chamaecyparis obtusa, Citrus aurantium, Codonopsis cordifolioidea, Cynomorium songaricum, Daphne oleoides, Echinacea purpurea, Eleutherococcus senticosus, Itoa orientalis, Kalopanax septemlobus, Ligustrum ovalifolium, Linum album, Linum flavum, Mutisia acerosa, Osmanthus armatus, Osmanthus fortunei, Osmanthus heterophyllus, Phellodendron amurense, Phillyrea latifolia, Picea abies, Picea glauca, Picrasma crenata, Polygala chamaebuxus, Rhodiola crenulata, Salacia chinensis, Stachys byzantina, Syringa reticulata, Syringa vulgaris, Thujopsis dolabrata, Valeriana jatamansi, Viscum album, Wedelia prostrata and Zantedeschia aethiopica. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on Coniferin (PMID: 22689568) (PMID: 24490565) (PMID: 33787141) (PMID: 33471829) (PMID: 34177341) (PMID: 32777074).

Structure

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


     RDKit          2D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.9086   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1718    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1410   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6332   -0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127    0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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M  END

NP0002813
     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.7395   -2.4844   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.6510   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -0.5425   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.2898   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.8033    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    1.1160    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    0.3902    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    0.7347    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.9542   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.6487    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.3730    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.2608    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.0812    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.8052   -0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7610   -0.1425   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.5145   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4502    1.9606   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399    2.7067   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -0.0195    0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6652    1.9910    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -0.4915   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8542    1.6083    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3802    2.5055    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    2.0524    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.6049   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.5810   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    2.0337   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2866    0.7089    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


     RDKit          2D

 46 47  0  0  0  0  0  0  0  0999 V2000
   -0.9086   -2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6487   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1410   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6332   -0.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8582    1.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8527   -3.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 46  1  0
M  END
> <DATABASE_ID>
NP0002813

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

NP0002813
     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    1.7395   -2.4844   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.6510   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -0.5425   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.2898   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.8033    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    1.1160    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    0.3902    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    0.7347    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.9542   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.6487    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.3730    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.2608    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.0812    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.8052   -0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7610   -0.1425   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.5145   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4502    1.9606   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399    2.7067   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -0.0195    0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3474   -1.1237   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.5255    1.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0120    0.5622    1.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -1.4883    0.6360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4367   -2.5538    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -3.3278   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.8997   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.8928   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.9804   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    1.9910    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -0.4915   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -0.1563    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    1.6083    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    0.7229   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.5055    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    2.0524    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.6049   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.5810   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    2.0337   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    2.3795   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    2.5879   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    0.7089    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -1.4019    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -1.0142    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.3138    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.8701    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -3.3253   -0.1057 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  6
 16 37  1  6
 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  1
 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    NP0002813
HETATM    1  C1  UNL     1       1.740  -2.484  -1.684  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.761  -1.651  -1.106  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.169  -0.542  -0.380  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.545  -0.290  -0.245  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.963   0.803   0.472  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.375   1.116   0.645  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.338   0.390   0.140  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.782   0.735   0.334  1.00  0.00           C  
HETATM    9  O2  UNL     1       7.422   0.954  -0.882  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.011   1.649   1.056  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.680   1.373   0.905  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.214   0.261   0.177  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.100   0.081   0.089  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.979  -0.805  -0.479  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.761  -0.143  -1.375  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.845   0.514  -0.969  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.450   1.961  -0.683  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.540   2.707  -0.252  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.589  -0.020   0.212  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.347  -1.124  -0.194  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.657  -0.525   1.308  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.012   0.562   1.867  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.729  -1.488   0.636  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.437  -2.554   0.137  1.00  0.00           O  
HETATM   25  H1  UNL     1       1.278  -3.328  -2.232  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.421  -1.900  -2.357  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.399  -2.893  -0.884  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.227  -0.980  -0.720  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.665   1.991   1.220  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.137  -0.492  -0.441  1.00  0.00           H  
HETATM   31  H7  UNL     1       7.273  -0.156   0.822  1.00  0.00           H  
HETATM   32  H8  UNL     1       6.854   1.608   1.011  1.00  0.00           H  
HETATM   33  H9  UNL     1       8.389   0.723  -0.741  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.380   2.505   1.617  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.035   2.052   1.374  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.450  -1.605  -1.023  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.584   0.581  -1.815  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.586   2.034  -0.010  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.127   2.380  -1.671  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.282   2.588  -0.865  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.287   0.709   0.640  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.996  -1.402   0.493  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.251  -1.014   2.086  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.134   0.314   2.207  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.993  -1.870   1.373  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.852  -3.325  -0.106  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

NP0002813
     RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    1.7395   -2.4844   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608   -1.6510   -1.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -0.5425   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.2898   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    0.8033    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    1.1160    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    0.3902    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7821    0.7347    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.9542   -0.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    1.6487    1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.3730    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138    0.2608    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1002    0.0812    0.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -0.8052   -0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7610   -0.1425   -1.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8448    0.5145   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4502    1.9606   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399    2.7067   -0.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5885   -0.0195    0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3474   -1.1237   -0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6571   -0.5255    1.3075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0120    0.5622    1.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294   -1.4883    0.6360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4367   -2.5538    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -3.3278   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209   -1.8997   -2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -2.8928   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.9804   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    1.9910    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369   -0.4915   -0.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726   -0.1563    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542    1.6083    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    0.7229   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    2.5055    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    2.0524    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504   -1.6049   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    0.5810   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    2.0337   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1270    2.3795   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817    2.5879   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866    0.7089    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957   -1.4019    0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -1.0142    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.3138    2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -1.8701    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521   -3.3253   -0.1057 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  6
 16 37  1  6
 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  1
 24 46  1  0
M  END

View in JSmol

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 Mass

342.3411 Da

Monoisotopic Mass

342.13147 Da

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

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Abelmoschus esculentus	FooDB	FooDB
Abies spp.	KNApSAcK Database	22123792
Actinidia chinensis	FooDB	FooDB
Agaricus bisporus	FooDB	FooDB
Agave	FooDB	FooDB
Allium ampeloprasum	FooDB	FooDB
Allium ascalonicum	FooDB	FooDB
Allium cepa	FooDB	FooDB
Allium cepa L.	FooDB	FooDB
Allium fistulosum	FooDB	FooDB
Allium sativum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Allium schoenoprasum	FooDB	FooDB
Allium tuberosum	FooDB	FooDB
Aloysia triphylla	FooDB	FooDB
Alpinia zerumbet	LOTUS Database	35616633
Amaranthus	FooDB	FooDB
Amelanchier alnifolia	FooDB	FooDB
Anacardium occidentale	FooDB	FooDB
Ananas comosus	FooDB	FooDB
Anethum graveolens	FooDB	FooDB
Angelica archangelica	LOTUS Database	35616633
Angelica keiskei	FooDB	FooDB
Annona cherimola	FooDB	FooDB
Annona muricata	FooDB	FooDB
Annona reticulata	FooDB	FooDB
Annona squamosa	FooDB	FooDB
Anthriscus cerefolium	FooDB	FooDB
Apis cerana	LOTUS Database	35616633
Apium graveolens	FooDB	FooDB
Apium graveolens var. dulce	FooDB	FooDB
Apium graveolens var. rapaceum	FooDB	FooDB
Apium graveolens var. secalinum	FooDB	FooDB
Arabidopsis thaliana	KNApSAcK Database	22123792
Arachis hypogaea	FooDB	FooDB
Arctium lappa	FooDB	FooDB
Armoracia rusticana	FooDB	FooDB
Artemisia dracunculus	FooDB	FooDB
Artemisia stolonifera	LOTUS Database	35616633
Artemisia vulgaris	FooDB	FooDB
Artocarpus altilis	FooDB	FooDB
Artocarpus heterophyllus	FooDB	FooDB
Asparagus officinalis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Asparagus spp.	KNApSAcK Database	22123792
Attalea speciosa	FooDB	FooDB
Auricularia auricula-judae	FooDB	FooDB
Auricularia polytricha	FooDB	FooDB
Avena sativa L.	FooDB	FooDB
Averrhoa carambola	FooDB	FooDB
Balanophora abbreviata B1	KNApSAcK Database	22123792
Balanophora fungosa	LOTUS Database	35616633
Balanophora harlandii	LOTUS Database	35616633
Balanophora japonica	LOTUS Database	35616633
Balanophora laxiflora	LOTUS Database	35616633
Basella alba	FooDB	FooDB
Benincasa hispida	FooDB	FooDB
Bertholletia excelsa	FooDB	FooDB
Beta spp.	KNApSAcK Database	22123792
Beta vulgaris	FooDB	FooDB
Beta vulgaris ssp. cicla	FooDB	FooDB
Borago officinalis	FooDB	FooDB
Brassica alboglabra	FooDB	FooDB
Brassica juncea	FooDB	FooDB
Brassica napus	FooDB	FooDB
Brassica napus var. napus	FooDB	FooDB
Brassica oleracea	FooDB	FooDB
Brassica oleracea var. botrytis	FooDB	FooDB
Brassica oleracea var. capitata	FooDB	FooDB
Brassica oleracea var. gemmifera	FooDB	FooDB
Brassica oleracea var. gongylodes	FooDB	FooDB
Brassica oleracea var. italica	FooDB	FooDB
Brassica oleracea var. sabauda	FooDB	FooDB
Brassica oleracea var. viridis	FooDB	FooDB
Brassica rapa	FooDB	FooDB
Brassica rapa ssp. chinensis	FooDB	FooDB
Brassica rapa var. pekinensis	FooDB	FooDB
Brassica rapa var. rapa	FooDB	FooDB
Brassica ruvo	FooDB	FooDB
Brosimum alicastrum	FooDB	FooDB
Byrsonima crassifolia	FooDB	FooDB
Cajanus cajan	FooDB	FooDB
Callitris drummondii	LOTUS Database	35616633
Camellia crassicolumna	LOTUS Database	35616633
Canarium ovatum	FooDB	FooDB
Cannabis sativa	CannabisDB	Not Available
Cantharellus cibarius	FooDB	FooDB
Capparis spinosa	FooDB	FooDB
Capsicum annuum	FooDB	FooDB
Capsicum annuum L.	FooDB	FooDB
Capsicum annuum var. annuum	FooDB	FooDB
Capsicum chinense	FooDB	FooDB
Capsicum pubescens	FooDB	FooDB
Cardiocrinum cordatum	LOTUS Database	35616633
Carica papaya L.	FooDB	FooDB
Carissa macrocarpa	FooDB	FooDB
Carthamus tinctorius	FooDB	FooDB
Carum carvi	FooDB	KNAPSACK
Carum carvi L.	KNApSAcK Database	22123792
Carya	FooDB	FooDB
Carya illinoinensis	FooDB	FooDB
Castanea	FooDB	FooDB
Castanea crenata	FooDB	FooDB
Castanea mollissima	FooDB	FooDB
Castanea sativa	FooDB	FooDB
Centranthus longiflorus ssp.longiflorus	KNApSAcK Database	22123792
Ceratonia siliqua	FooDB	FooDB
Chamaecyparis obtusa	LOTUS Database	35616633
Chamaemelum nobile	FooDB	FooDB
Chamerion angustifolium	FooDB	FooDB
Chenopodium album	FooDB	FooDB
Chenopodium quinoa	FooDB	FooDB
Chrysanthemum coronarium	FooDB	FooDB
Cicer arietinum	FooDB	FooDB
Cichorium endivia	FooDB	FooDB
Cichorium intybus	FooDB	FooDB
Cinnamomum	FooDB	FooDB
Cinnamomum aromaticum	FooDB	FooDB
Cinnamomum verum	FooDB	FooDB
Cirsium	FooDB	FooDB
Citrullus lanatus	FooDB	FooDB
Citrus ×limon (L.) Burm. f. (pro sp.)	FooDB	FooDB
Citrus aurantiifolia	FooDB	FooDB
Citrus aurantium	LOTUS Database	35616633
Citrus latifolia	FooDB	FooDB
Citrus limon	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Citrus maxima	FooDB	FooDB
Citrus paradisi	FooDB	FooDB
Citrus reticulata	FooDB	FooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cocos nucifera	FooDB	FooDB
Codonopsis cordifolioidea	LOTUS Database	35616633
Coffea arabica L.	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephora	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Colocasia esculenta	FooDB	FooDB
Corchorus olitorius	FooDB	FooDB
Coriandrum sativum L.	FooDB	FooDB
Corylus	FooDB	FooDB
Corylus avellana	FooDB	FooDB
Crateva religiosa	FooDB	FooDB
Crocus sativus	FooDB	FooDB
Cucumis melo	FooDB	FooDB
Cucumis metuliferus	FooDB	FooDB
Cucumis sativus L.	FooDB	FooDB
Cucurbita	FooDB	FooDB
Cucurbita maxima	FooDB	FooDB
Cucurbita moschata	FooDB	FooDB
Cuminum cyminum	FooDB	FooDB
Curcuma longa	FooDB	FooDB
Cydonia oblonga	FooDB	FooDB
Cymbopogon citratus	FooDB	FooDB
Cynara cardunculus	FooDB	FooDB
Cynara scolymus	FooDB	FooDB
Cynomorium songaricum	LOTUS Database	35616633
Daphne oleoides	LOTUS Database	35616633
Daucus carota	FooDB	FooDB
Daucus carota ssp. sativus	FooDB	FooDB
Dimocarpus longan	FooDB	FooDB
Dioscorea	FooDB	FooDB
Dioscorea pentaphylla	FooDB	FooDB
Diospyros	FooDB	FooDB
Diospyros kaki	FooDB	FooDB
Diospyros virginiana	FooDB	FooDB
Durio zibethinus	FooDB	FooDB
Dysphania ambrosioides	FooDB	FooDB
Echinacea purpurea	LOTUS Database	35616633
Elaeis	FooDB	FooDB
Eleocharis dulcis	FooDB	FooDB
Elettaria cardamomum	FooDB	FooDB
Eleutherococcus senticosus	LOTUS Database	35616633
Empetrum nigrum	FooDB	FooDB
Eragrostis tef	FooDB	FooDB
Eriobotrya japonica	FooDB	FooDB
Eruca vesicaria subsp. Sativa	FooDB	FooDB
Eugenia javanica	FooDB	FooDB
Eugenia uniflora	FooDB	FooDB
Eutrema japonicum	FooDB	FooDB
Fagopyrum esculentum	FooDB	FooDB
Fagopyrum tataricum	FooDB	FooDB
Fagus	FooDB	FooDB
Feijoa sellowiana	FooDB	FooDB
Ficus carica	FooDB	FooDB
Flammulina velutipes	FooDB	FooDB
Foeniculum vulgare	FooDB	FooDB
Fragaria x ananassa	FooDB	FooDB
Fraxinus quadrangulata	KNApSAcK Database	22123792
Garcinia mangostana	FooDB	FooDB
Gaylussacia baccata	FooDB	FooDB
Gentiana straminea	KNApSAcK Database	22123792
Ginkgo biloba	FooDB	FooDB
Glycine max	FooDB	FooDB
Gossypium	FooDB	FooDB
Grifola frondosa	FooDB	FooDB
Hedysarum alpinum	FooDB	FooDB
Helianthus annuus L.	FooDB	FooDB
Helianthus tuberosus	FooDB	FooDB
Hibiscus sabbariffa	FooDB	FooDB
Hippophae rhamnoides	FooDB	FooDB
Hordeum vulgare	FooDB	FooDB
Hyssopus officinalis L.	FooDB	FooDB
Ilex paraguariensis	KNApSAcK Database	22123792
Illicium verum	FooDB	FooDB
Ipomoea aquatica	FooDB	FooDB
Ipomoea batatas	FooDB	FooDB
Itoa orientalis	LOTUS Database	35616633
Juglans	FooDB	FooDB
Juglans ailanthifolia	FooDB	FooDB
Juglans cinerea	FooDB	FooDB
Juglans nigra L.	FooDB	FooDB
Juglans regia	FooDB	FooDB
Kalopanax septemlobus	LOTUS Database	35616633
Lablab purpureus	FooDB	FooDB
Lactuca sativa	FooDB	FooDB
Lagenaria siceraria	FooDB	FooDB
Larix spp.	KNApSAcK Database	22123792
Lathyrus sativus	FooDB	FooDB
Laurus nobilis L.	FooDB	FooDB
Lens culinaris	FooDB	FooDB
Lentinus edodes	FooDB	FooDB
Lepidium sativum	FooDB	FooDB
Levisticum officinale	FooDB	FooDB
Ligustrum ovalifolium	LOTUS Database	35616633
Linum album	LOTUS Database	35616633
Linum flavum	LOTUS Database	35616633
Linum usitatissimum	FooDB	FooDB
Litchi chinensis	FooDB	FooDB
Lonicera spp.	KNApSAcK Database	22123792
Luffa aegyptiaca	FooDB	FooDB
Lupinus	FooDB	FooDB
Lupinus albus	FooDB	FooDB
Macadamia	FooDB	FooDB
Macadamia tetraphylla	FooDB	FooDB
Malpighia emarginata	FooDB	FooDB
Malus	FooDB	FooDB
Malus pumila	FooDB	FooDB
Mammea americana	FooDB	FooDB
Mangifera indica	FooDB	FooDB
Manihot esculenta	FooDB	FooDB
Manilkara zapota	FooDB	FooDB
Maranta arundinacea	FooDB	FooDB
Matricaria recutita	FooDB	FooDB
Matteuccia struthiopteris	FooDB	FooDB
Medicago sativa	FooDB	FooDB
Melissa officinalis L.	FooDB	FooDB
Mentha	FooDB	FooDB
Mentha aquatica	FooDB	FooDB
Mentha arvensis	FooDB	FooDB
Mentha spicata	FooDB	FooDB
Mentha x piperita	FooDB	FooDB
Mespilus germanica	FooDB	FooDB
Metroxylon sagu	FooDB	FooDB
Momordica charantia	FooDB	FooDB
Morchellaceae	FooDB	FooDB
Morella rubra	FooDB	FooDB
Moringa oleifera	FooDB	FooDB
Morus	FooDB	FooDB
Morus nigra	FooDB	FooDB
Musa acuminata	FooDB	FooDB
Musa x paradisiaca	FooDB	FooDB
Mutisia acerosa	LOTUS Database	35616633
Myrica	FooDB	FooDB
Myristica fragrans	FooDB	FooDB
Nelumbo	FooDB	FooDB
Nelumbo nucifera	FooDB	FooDB
Nephelium lappaceum	FooDB	FooDB
Nuphar lutea	FooDB	FooDB
Ocimum basilicum	FooDB	FooDB
Oenothera biennis	FooDB	FooDB
Olea europaea	FooDB	FooDB
Opuntia	FooDB	FooDB
Opuntia cochenillifera	FooDB	FooDB
Opuntia macrorhiza	FooDB	FooDB
Origanum majorana	FooDB	FooDB
Origanum onites	FooDB	FooDB
Origanum vulgare	FooDB	FooDB
Origanum X majoricum	FooDB	FooDB
Oryza rufipogon	FooDB	FooDB
Oryza sativa	FooDB	FooDB
Osmanthus armatus	LOTUS Database	35616633
Osmanthus fortunei	LOTUS Database	35616633
Osmanthus heterophyllus	LOTUS Database	35616633
Pachyrhizus erosus	FooDB	FooDB
Panax ginseng	FooDB	FooDB
Pangium edule	FooDB	FooDB
Panicum miliaceum	FooDB	FooDB
Passiflora edulis	FooDB	FooDB
Pastinaca sativa	FooDB	FooDB
Pediomelum esculentum	FooDB	FooDB
Peganum harmala	KNApSAcK Database	22123792
Perideridia oregana	FooDB	FooDB
Persea americana	FooDB	FooDB
Petasites japonicus	FooDB	FooDB
Petroselinum crispum	FooDB	FooDB
Phaseolus coccineus	FooDB	FooDB
Phaseolus lunatus	FooDB	FooDB
Phaseolus vulgaris	FooDB	FooDB
Phellodendron amurense	LOTUS Database	35616633
Phillyrea latifolia	LOTUS Database	35616633
Phoenix dactylifera	FooDB	FooDB
Photinia melanocarpa	FooDB	FooDB
Phyllostachys edulis	FooDB	FooDB
Physalis	FooDB	FooDB
Physalis philadelphica var. immaculata	FooDB	FooDB
Phytolacca americana	FooDB	FooDB
Picea abies	LOTUS Database	35616633
Picea glauca	LOTUS Database	35616633
Picrasma crenata	LOTUS Database	35616633
Pimenta dioica	FooDB	FooDB
Pimpinella anisum	FooDB	FooDB
Pinus	FooDB	FooDB
Pinus edulis	FooDB	FooDB
Piper nigrum L.	FooDB	FooDB
Pistacia vera	FooDB	FooDB
Pisum sativum	FooDB	FooDB
Pleurotus ostreatus	FooDB	FooDB
Polygala chamaebuxus	LOTUS Database	35616633
Polygonum alpinum	FooDB	FooDB
Portulaca oleracea	FooDB	FooDB
Pouteria sapota	FooDB	FooDB
Prunus armeniaca	FooDB	FooDB
Prunus avium	FooDB	FooDB
Prunus avium L.	FooDB	FooDB
Prunus cerasus	FooDB	FooDB
Prunus domestica	FooDB	FooDB
Prunus dulcis	FooDB	FooDB
Prunus persica	FooDB	FooDB
Prunus persica var. nucipersica	FooDB	FooDB
Prunus persica var. persica	FooDB	FooDB
Prunus tomentosa	FooDB	FooDB
Prunus virginiana	FooDB	FooDB
Psidium cattleianum	FooDB	FooDB
Psidium guajava	FooDB	FooDB
Psophocarpus tetragonolobus	FooDB	FooDB
Punica granatum	FooDB	FooDB
Pyrus communis	FooDB	FooDB
Pyrus pyrifolia	FooDB	FooDB
Quercus	FooDB	FooDB
Raphanus sativus	FooDB	FooDB
Raphanus sativus var. longipinnatus	FooDB	FooDB
Raphanus sativus var. sativus	FooDB	FooDB
Rheum rhabarbarum	FooDB	FooDB
Rhodiola crenulata	LOTUS Database	35616633
Rhodiola crenulata (HOOK.f.et Thoms.) H.OHBA	KNApSAcK Database	22123792
Ribes aureum	FooDB	FooDB
Ribes glandulosum	FooDB	FooDB
Ribes nigrum	FooDB	FooDB
Ribes rubrum	FooDB	FooDB
Ribes uva-crispa	FooDB	FooDB
Rosa	FooDB	FooDB
Rubus arcticus	FooDB	FooDB
Rubus chamaemorus	FooDB	FooDB
Rubus idaeus	FooDB	FooDB
Rubus occidentalis	FooDB	FooDB
Rubus spectabilis	FooDB	FooDB
Rumex	FooDB	FooDB
Rumex acetosa	FooDB	FooDB
Rumex articus	FooDB	FooDB
Sagittaria latifolia	FooDB	FooDB
Salacia chinensis	LOTUS Database	35616633
Salix pulchra	FooDB	FooDB
Salvia elegans	FooDB	FooDB
Salvia hispanica	FooDB	FooDB
Salvia officinalis	FooDB	FooDB
Salvia rosmarinus	FooDB	FooDB
Sambucus nigra	FooDB	FooDB
Sambucus nigra L.	FooDB	FooDB
Satureja hortensis L.	FooDB	FooDB
Satureja montana	FooDB	FooDB
Scorzonera hispanica	KNApSAcK Database	22123792
Secale cereale	FooDB	FooDB
Sechium edule	FooDB	FooDB
Sesamum indicum	FooDB	FooDB
Sesbania bispinosa	FooDB	FooDB
Sinapis alba	FooDB	FooDB
Sisymbrium	FooDB	FooDB
Solanum lycopersicum	FooDB	FooDB
Solanum lycopersicum var. cerasiforme	FooDB	FooDB
Solanum lycopersicum var. lycopersicum	FooDB	FooDB
Solanum melongena	FooDB	FooDB
Solanum quitoense	FooDB	FooDB
Solanum tuberosum	FooDB	FooDB
Sorbus aucuparia	FooDB	FooDB
Sorghum bicolor	FooDB	FooDB
Spinacia oleracea	FooDB	FooDB
Stachys byzantina	LOTUS Database	35616633
Stachys lanata	KNApSAcK Database	22123792
Syringa reticulata	LOTUS Database	35616633
Syringa vulgaris	LOTUS Database	35616633
Syzygium aromaticum	FooDB	FooDB
Syzygium cumini	FooDB	FooDB
Syzygium jambos	FooDB	FooDB
Tamarindus indica	FooDB	FooDB
Taraxacum officinale	FooDB	FooDB
Tetragonia tetragonioides	FooDB	FooDB
Thelesperma	FooDB	FooDB
Thujopsis dolabrata	LOTUS Database	35616633
Thymus pulegioides	FooDB	FooDB
Thymus vulgaris	FooDB	FooDB
Tilia cordata	FooDB	FooDB
Tilia L.	FooDB	FooDB
Tragopogon porrifolius	FooDB	FooDB
Trigonella foenum-graecum	FooDB	FooDB
Triticum	FooDB	FooDB
Triticum aestivum	FooDB	FooDB
Triticum durum	FooDB	FooDB
Triticum spelta	FooDB	FooDB
Triticum turanicum	FooDB	FooDB
Typha angustifolia	FooDB	FooDB
Vaccinium	FooDB	FooDB
Vaccinium angustifolium	FooDB	FooDB
Vaccinium angustifolium X Vaccinium corymbosum	FooDB	FooDB
Vaccinium arboreum	FooDB	FooDB
Vaccinium corymbosum	FooDB	FooDB
Vaccinium deliciosum	FooDB	FooDB
Vaccinium elliottii	FooDB	FooDB
Vaccinium macrocarpon	FooDB	FooDB
Vaccinium myrtilloides	FooDB	FooDB
Vaccinium myrtillus	FooDB	FooDB
Vaccinium ovalifolium	FooDB	FooDB
Vaccinium ovatum	FooDB	FooDB
Vaccinium oxycoccos	FooDB	FooDB
Vaccinium parvifolium	FooDB	FooDB
Vaccinium reticulatum	FooDB	FooDB
Vaccinium stamineum	FooDB	FooDB
Vaccinium uliginosum	FooDB	FooDB
Vaccinium vitis-idaea	FooDB	FooDB
Valeriana jatamansi	LOTUS Database	35616633
Valerianella locusta	FooDB	FooDB
Vanilla	FooDB	FooDB
Verbena officinalis	FooDB	FooDB
Viburnum edule	FooDB	FooDB
Vicia faba	FooDB	FooDB
Vigna aconitifolia	FooDB	FooDB
Vigna angularis	FooDB	FooDB
Vigna mungo	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Vigna radiata	FooDB	FooDB
Vigna umbellata	FooDB	FooDB
Vigna unguiculata	FooDB	FooDB
Vigna unguiculata ssp. cylindrica	FooDB	FooDB
Vigna unguiculata ssp. unguiculata	FooDB	FooDB
Vigna unguiculata var. sesquipedalis	FooDB	FooDB
Viscum album	LOTUS Database	35616633
Vitis	FooDB	FooDB
Vitis aestivalis	FooDB	FooDB
Vitis labrusca	FooDB	FooDB
Vitis rotundifolia	FooDB	FooDB
Vitis vinifera L.	FooDB	FooDB
Wedelia prostrata	LOTUS Database	35616633
Xanthosoma sagittifolium	FooDB	FooDB
Zantedeschia aethiopica	LOTUS Database	35616633
Zea mays L.	FooDB	FooDB
Zingiber officinale	FooDB	FooDB
Zizania	FooDB	FooDB
Zizania aquatica	FooDB	FooDB
Ziziphus zizyphus	FooDB	FooDB

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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0013682

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
Fang J, Ramsay A, Paetz C, Tatsis EC, Renouard S, Hano C, Grand E, Fliniaux O, Roscher A, Mesnard F, Schneider B: Concentration kinetics of secoisolariciresinol diglucoside and its biosynthetic precursor coniferin in developing flaxseed. Phytochem Anal. 2013 Jan-Feb;24(1):41-6. doi: 10.1002/pca.2377. Epub 2012 Jun 12. [PubMed:22689568 ]
Zhang C, Ma Y, Gao HM, Liu XQ, Chen LM, Zhang QW, Wang ZM, Li AP: [Non-alkaloid components from Sophora flavescens]. Zhongguo Zhong Yao Za Zhi. 2013 Oct;38(20):3520-4. [PubMed:24490565 ]
Wei RR, Ma QG, Sang ZP, Dong JH: [Studies on phenylpropanoids from Eleocharis dulcis and their hepatoprotective activities]. Zhongguo Zhong Yao Za Zhi. 2021 Mar;46(6):1430-1437. doi: 10.19540/j.cnki.cjcmm.20200821.201. [PubMed:33787141 ]
Baiya S, Pengthaisong S, Kitjaruwankul S, Ketudat Cairns JR: Structural analysis of rice Os4BGlu18 monolignol beta-glucosidase. PLoS One. 2021 Jan 20;16(1):e0241325. doi: 10.1371/journal.pone.0241325. eCollection 2021. [PubMed:33471829 ]
Yoshioka T, Itagaki Y, Abe Y, Kawahara N, Goda Y, Ozeki Y, Yamada A: NaCl dependent production of coniferin in Alluaudiopsis marnieriana suspension cultured cells. Plant Biotechnol (Tokyo). 2021 Mar 25;38(1):183-186. doi: 10.5511/plantbiotechnology.21.0102a. [PubMed:34177341 ]
Vaisanen E, Takahashi J, Obudulu O, Bygdell J, Karhunen P, Blokhina O, Laitinen T, Teeri TH, Wingsle G, Fagerstedt KV, Karkonen A: Hunting monolignol transporters: membrane proteomics and biochemical transport assays with membrane vesicles of Norway spruce. J Exp Bot. 2020 Oct 22;71(20):6379-6395. doi: 10.1093/jxb/eraa368. [PubMed:32777074 ]
Kumar V, Hatan E, Bar E, Davidovich-Rikanati R, Doron-Faigenboim A, Spitzer-Rimon B, Elad Y, Alkan N, Lewinsohn E, Oren-Shamir M: Phenylalanine increases chrysanthemum flower immunity against Botrytis cinerea attack. Plant J. 2020 Sep;104(1):226-240. doi: 10.1111/tpj.14919. Epub 2020 Aug 8. [PubMed:32645754 ]
Miyagawa Y, Tobimatsu Y, Lam PY, Mizukami T, Sakurai S, Kamitakahara H, Takano T: Possible mechanisms for the generation of phenyl glycoside-type lignin-carbohydrate linkages in lignification with monolignol glucosides. Plant J. 2020 Sep;104(1):156-170. doi: 10.1111/tpj.14913. Epub 2020 Jul 29. [PubMed:32623768 ]

Showing NP-Card for Coniferin (NP0002813)

MOL for NP0002813 (Coniferin)

3D MOL for NP0002813 (Coniferin)

3D SDF for NP0002813 (Coniferin)

3D-SDF for NP0002813 (Coniferin)

PDB for NP0002813 (Coniferin)

3D PDB for NP0002813 (Coniferin)

SMILES for NP0002813 (Coniferin)

INCHI for NP0002813 (Coniferin)

Structure for NP0002813 (Coniferin)

3D Structure for NP0002813 (Coniferin)