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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:11:52 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041509

Secondary Accession Numbers

HMDB41509

Metabolite Identification

Common Name

Dihydroconiferin

Description

Dihydroconiferin 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. Based on a literature review very few articles have been published on Dihydroconiferin.

Structure

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

HMDB0041509
     RDKit          3D
Dihydroconiferin
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.4824    1.2310    2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.7519    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.5166    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.7800   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.5844   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    0.8762   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -0.3541   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.7996    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.9175    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.1039   -2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.1610   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.0480   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -0.2265   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.1624    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.6901   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    0.6011    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.6292    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    1.6368    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.7495    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -0.6684   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.7206   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.3336   -1.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.5707    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -1.7254    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    2.1264    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.4462    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.5527    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.1453    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.1555   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.7276   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -0.1458   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -1.1635   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.0221    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.0861    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.6276    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.0564   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.5358   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.2005    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.8230    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    2.6143    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    1.4001   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    2.5385    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -1.2106    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -1.5609   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -2.7452   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.7360   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.3408    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.9907    2.3704 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  1  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
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END


  Mrv0541 05061312432D          

 24 25  0  0  0  0            999 V2000
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041509

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O8/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/h4-5,7,12-21H,2-3,6,8H2,1H3

> <INCHI_KEY>
QFYFLJZBZITPGX-UHFFFAOYSA-N

> <FORMULA>
C16H24O8

> <MOLECULAR_WEIGHT>
344.357

> <EXACT_MASS>
344.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27666640784214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2-methoxyphenoxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.7901787619999988

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195377175628803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199940017643236

> <JCHEM_PKA_STRONGEST_BASIC>
-2.37741599673532

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
82.8184

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2-methoxyphenoxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041509
     RDKit          3D
Dihydroconiferin
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.4824    1.2310    2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.7519    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.5166    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.7800   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.5844   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    0.8762   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -0.3541   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.7996    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.9175    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.1039   -2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.1610   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.0480   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -0.2265   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.1624    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.6901   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    0.6011    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.6292    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    1.6368    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.7495    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -0.6684   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.7206   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.3336   -1.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.5707    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -1.7254    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    2.1264    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.4462    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.5527    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.1453    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.1555   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.7276   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -0.1458   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -1.1635   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.0221    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.0861    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.6276    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.0564   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.5358   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.2005    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.8230    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    2.6143    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    1.4001   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    2.5385    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -1.2106    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -1.5609   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -2.7452   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.7360   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.3408    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.9907    2.3704 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  1  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
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    3    6                                                       
CONECT    3    2    9                                                       
CONECT    4    5    9                                                       
CONECT    5    4   10                                                       
CONECT    6    2   17                                                       
CONECT    7    9   11                                                       
CONECT    8   12   18                                                       
CONECT    9    3    4    7                                                  
CONECT   10    5   11   23                                                  
CONECT   11    7   10   22                                                  
CONECT   12    8   13   24                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   23   24                                                  
CONECT   17    6                                                            
CONECT   18    8                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    1   11                                                       
CONECT   23   10   16                                                       
CONECT   24   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0041509
HETATM    1  C1  UNL     1       1.482   1.231   2.475  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.752   0.752   1.391  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.263   0.517   0.132  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.627   0.780  -0.074  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.241   0.584  -1.278  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.683   0.876  -1.450  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.525  -0.354  -1.135  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.298  -0.800   0.294  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.074  -1.918   0.555  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.431   0.104  -2.302  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.116  -0.161  -2.141  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.503   0.048  -0.890  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.816  -0.226  -0.761  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.749  -0.162   0.238  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.771   0.690  -0.204  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.912   0.601   0.578  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.890   1.629   0.039  1.00  0.00           C  
HETATM   18  O5  UNL     1      -6.087   1.637   0.748  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.579  -0.750   0.466  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.811  -0.668  -0.174  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.637  -1.721  -0.258  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.546  -1.334  -1.572  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.291  -1.571   0.459  1.00  0.00           C  
HETATM   24  O8  UNL     1      -2.567  -1.725   1.817  1.00  0.00           O  
HETATM   25  H1  UNL     1       2.058   2.126   2.179  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.123   0.446   2.941  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.761   1.553   3.257  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.188   1.145   0.750  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.886   1.156  -2.506  1.00  0.00           H  
HETATM   30  H6  UNL     1       5.012   1.728  -0.824  1.00  0.00           H  
HETATM   31  H7  UNL     1       6.593  -0.146  -1.301  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.229  -1.164  -1.831  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.529   0.022   0.995  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.246  -1.086   0.478  1.00  0.00           H  
HETATM   35  H11 UNL     1       7.000  -1.628   0.785  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.910  -0.056  -3.269  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.471  -0.536  -2.927  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.362   0.201   1.186  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.739   0.823   1.636  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.382   2.614   0.039  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.073   1.400  -1.051  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.332   2.538   1.087  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.765  -1.211   1.471  1.00  0.00           H  
HETATM   44  H20 UNL     1      -6.149  -1.561  -0.364  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.975  -2.745  -0.096  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.803  -1.736  -2.050  1.00  0.00           H  
HETATM   47  H23 UNL     1      -1.604  -2.341   0.090  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.159  -0.991   2.370  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   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   35
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13
CONECT   13   14
CONECT   14   15   23   38
CONECT   15   16
CONECT   16   17   19   39
CONECT   17   18   40   41
CONECT   18   42
CONECT   19   20   21   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   47
CONECT   24   48
END

HMDB0041509
     RDKit          3D
Dihydroconiferin
 48 49  0  0  0  0  0  0  0  0999 V2000
    1.4824    1.2310    2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    0.7519    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.5166    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.7800   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.5844   -1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    0.8762   -1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255   -0.3541   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -0.7996    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0740   -1.9175    0.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    0.1039   -2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.1610   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.0480   -0.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -0.2265   -0.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.1624    0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.6901   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    0.6011    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902    1.6292    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0867    1.6368    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788   -0.7495    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -0.6684   -0.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -1.7206   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -1.3336   -1.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911   -1.5707    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674   -1.7254    1.8168 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    2.1264    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    0.4462    2.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.5527    3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.1453    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.1555   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    1.7276   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5932   -0.1458   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2286   -1.1635   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    0.0221    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.0861    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.6276    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -0.0564   -3.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.5358   -2.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3624    0.2005    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.8230    1.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3818    2.6143    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0733    1.4001   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    2.5385    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -1.2106    1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1492   -1.5609   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -2.7452   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8026   -1.7360   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.3408    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -0.9907    2.3704 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  1  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
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,6-Disubstituted anthranilic acid sulfonamide, 9a	HMDB

Chemical Formula

C₁₆H₂₄O₈

Average Molecular Weight

344.357

Monoisotopic Molecular Weight

344.147117744

IUPAC Name

2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2-methoxyphenoxy]oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-[4-(3-hydroxypropyl)-2-methoxyphenoxy]oxane-3,4,5-triol

CAS Registry Number

17609-06-2

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1

InChI Identifier

InChI=1S/C16H24O8/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/h4-5,7,12-21H,2-3,6,8H2,1H3

InChI Key

QFYFLJZBZITPGX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

a small molecule (CPD-82 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.29 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	-0.79	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.4	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	7	ChemAxon
Refractivity	82.82 m³·mol⁻¹	ChemAxon
Polarizability	35.28 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]+	179.951	31661259
DarkChem	[M-H]-	174.55	31661259
DeepCCS	[M+H]+	184.123	30932474
DeepCCS	[M-H]-	181.765	30932474
DeepCCS	[M-2H]-	214.651	30932474
DeepCCS	[M+Na]+	190.216	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	179.3	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	180.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroconiferin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1	3513.7	Standard polar	33892256
Dihydroconiferin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1	3067.4	Standard non polar	33892256
Dihydroconiferin	COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(CCCO)=C1	3048.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroconiferin,1TMS,isomer #1	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2992.3	Semi standard non polar	33892256
Dihydroconiferin,1TMS,isomer #2	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2967.1	Semi standard non polar	33892256
Dihydroconiferin,1TMS,isomer #3	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2956.2	Semi standard non polar	33892256
Dihydroconiferin,1TMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2977.2	Semi standard non polar	33892256
Dihydroconiferin,1TMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	3008.6	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2926.1	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #10	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2911.9	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #2	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2937.1	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #3	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2924.7	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2942.5	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2902.1	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #6	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2909.9	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #7	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2907.1	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #8	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2893.1	Semi standard non polar	33892256
Dihydroconiferin,2TMS,isomer #9	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2931.3	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2859.0	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #10	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2841.8	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2837.4	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2858.3	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2885.7	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #5	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2913.7	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #6	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2897.4	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #7	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2826.3	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #8	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2847.6	Semi standard non polar	33892256
Dihydroconiferin,3TMS,isomer #9	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2900.3	Semi standard non polar	33892256
Dihydroconiferin,4TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2816.4	Semi standard non polar	33892256
Dihydroconiferin,4TMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2858.2	Semi standard non polar	33892256
Dihydroconiferin,4TMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2816.8	Semi standard non polar	33892256
Dihydroconiferin,4TMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2897.8	Semi standard non polar	33892256
Dihydroconiferin,4TMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2805.0	Semi standard non polar	33892256
Dihydroconiferin,5TMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2866.7	Semi standard non polar	33892256
Dihydroconiferin,1TBDMS,isomer #1	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3215.7	Semi standard non polar	33892256
Dihydroconiferin,1TBDMS,isomer #2	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3230.1	Semi standard non polar	33892256
Dihydroconiferin,1TBDMS,isomer #3	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3218.6	Semi standard non polar	33892256
Dihydroconiferin,1TBDMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3233.2	Semi standard non polar	33892256
Dihydroconiferin,1TBDMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O	3250.4	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3374.0	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #10	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3409.7	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #2	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3384.8	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #3	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3373.5	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3388.1	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3403.0	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #6	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3390.0	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #7	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3401.4	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #8	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3381.1	Semi standard non polar	33892256
Dihydroconiferin,2TBDMS,isomer #9	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3412.2	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3546.3	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #10	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3555.2	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3538.9	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3539.4	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3552.4	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #5	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3584.2	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #6	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3552.0	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #7	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3532.7	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #8	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3549.4	Semi standard non polar	33892256
Dihydroconiferin,3TBDMS,isomer #9	COC1=CC(CCCO)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3558.3	Semi standard non polar	33892256
Dihydroconiferin,4TBDMS,isomer #1	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3730.1	Semi standard non polar	33892256
Dihydroconiferin,4TBDMS,isomer #2	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3779.5	Semi standard non polar	33892256
Dihydroconiferin,4TBDMS,isomer #3	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3729.1	Semi standard non polar	33892256
Dihydroconiferin,4TBDMS,isomer #4	COC1=CC(CCCO)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3766.9	Semi standard non polar	33892256
Dihydroconiferin,4TBDMS,isomer #5	COC1=CC(CCCO[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3700.2	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 - Dihydroconiferin GC-MS (Non-derivatized) - 70eV, Positive	splash10-070i-9666000000-ceab5684b22ee505880a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroconiferin GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2152059000-414e0d21a155e7d1aad4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroconiferin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 10V, Positive-QTOF	splash10-00o1-0907000000-61493543c85c5e6bdb5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 20V, Positive-QTOF	splash10-0159-0901000000-00c58c7e6eb6e112c31e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 40V, Positive-QTOF	splash10-014i-1900000000-625ff8743e6648cef6f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 10V, Negative-QTOF	splash10-000x-0709000000-2fc1f4f32055bc81e330	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 20V, Negative-QTOF	splash10-01q9-0902000000-de5c771feae76ffefd0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 40V, Negative-QTOF	splash10-0159-2900000000-75e022db7b8cf3222179	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 10V, Negative-QTOF	splash10-01ox-0829000000-ffaef3b107340e9d946b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 20V, Negative-QTOF	splash10-000x-2936000000-b61650f0e09688865f7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 40V, Negative-QTOF	splash10-0frx-2912000000-74cca818c05f4c14f1e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 10V, Positive-QTOF	splash10-002b-0409000000-8b884aab15139910c3eb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 20V, Positive-QTOF	splash10-014i-0901000000-9bf1860b72d5e2549a5e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroconiferin 40V, Positive-QTOF	splash10-0uei-2910000000-00e35fbf5039ccc863e8	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021481

KNApSAcK ID

C00030133

Chemspider ID

24785086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14427335

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dihydroconiferin (HMDB0041509)

MOL for HMDB0041509 (Dihydroconiferin)

3D MOL for HMDB0041509 (Dihydroconiferin)

3D SDF for HMDB0041509 (Dihydroconiferin)

3D-SDF for HMDB0041509 (Dihydroconiferin)

PDB for HMDB0041509 (Dihydroconiferin)

3D PDB for HMDB0041509 (Dihydroconiferin)

SMILES for HMDB0041509 (Dihydroconiferin)

INCHI for HMDB0041509 (Dihydroconiferin)

Structure for HMDB0041509 (Dihydroconiferin)

3D Structure for HMDB0041509 (Dihydroconiferin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra