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Showing metabocard for Dihydroconiferyl alcohol (HMDB0303757)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:24:11 UTC
Update Date2021-09-24 04:24:11 UTC
HMDB IDHMDB0303757
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydroconiferyl alcohol
DescriptionDihydroconiferyl alcohol, also known as 3-(4-guaiacyl)propanol or 3-(4-hydroxy-3-methoxyphenyl)-propan-1-ol, is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Dihydroconiferyl alcohol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydroconiferyl alcohol can be found in lettuce and romaine lettuce, which makes dihydroconiferyl alcohol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303757 (Dihydroconiferyl alcohol)


  Mrv1652309272007362D          

 13 13  0  0  0  0            999 V2000
 9995.3026 9995.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7333 9997.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0187 9996.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0187 9995.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7331 9995.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4478 9995.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4478 9996.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1619 9997.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8761 9996.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5903 9997.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3045 9996.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7330 9994.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4472 9994.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7  2  2  0  0  0  0
  6  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303757 (Dihydroconiferyl alcohol)

HMDB0303757
     RDKit          3D
Dihydroconiferyl alcohol
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.1996    1.5592    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.1736    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.3177    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.5113   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.0519   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    0.9806   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    1.0568   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.2862    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -0.0764    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.3119   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -2.1659   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.6670   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -2.4716    0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.0885    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    1.8805    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    1.8201    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    1.5683    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    1.9884   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    0.6911   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    1.7408   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    1.4419    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -0.7217   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -0.9446    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    0.7939    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.6851   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.2390   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -3.4600    0.0951 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
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0303757 (Dihydroconiferyl alcohol)


  Mrv1652309272007362D          

 13 13  0  0  0  0            999 V2000
 9995.3026 9995.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7333 9997.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0187 9996.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0187 9995.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7331 9995.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4478 9995.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4478 9996.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1619 9997.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8761 9996.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5903 9997.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3045 9996.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7330 9994.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4472 9994.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7  2  2  0  0  0  0
  6  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303757

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCCO)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3

> <INCHI_KEY>
MWOMNLDJNQWJMK-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.83748758400574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-hydroxypropyl)-2-methoxyphenol

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4778893313333332

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.96338457216963

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.278286203919018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3774159967318234

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
50.67400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroconiferyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303757 (Dihydroconiferyl alcohol)

HMDB0303757
     RDKit          3D
Dihydroconiferyl alcohol
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.1996    1.5592    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    0.1736    0.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -0.3177    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.5113   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.0519   -0.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    0.9806   -1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2639    1.0568   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554   -0.2862    0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -0.0764    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.3119   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -2.1659   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8761   -1.6670   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -2.4716    0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    2.0885    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    1.8805    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126    1.8201    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    1.5683    0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    1.9884   -1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    0.6911   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    1.7408   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    1.4419    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552   -0.7217   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0024   -0.9446    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1979    0.7939    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.6851   -1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -3.2390   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -3.4600    0.0951 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
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0303757 (Dihydroconiferyl alcohol)

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    8657.8988658.011   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8660.5698661.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8659.2358660.321   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.2358658.781   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.5688658.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8661.9028658.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8661.9028660.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.2368661.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.5698660.321   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.9028661.091   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8667.2358660.321   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8660.5688656.472   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8661.9018655.702   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    3    7                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    1                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    8    2    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0303757 (Dihydroconiferyl alcohol)

COMPND    HMDB0303757
HETATM    1  C1  UNL     1       3.200   1.559   1.111  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.121   0.174   0.837  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.981  -0.318   0.198  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.938   0.511  -0.170  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.197   0.052  -0.800  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.295   0.981  -1.177  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.264   1.057  -0.020  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.855  -0.286   0.313  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.732  -0.076   1.399  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.245  -1.312  -1.056  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.760  -2.166  -0.711  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.876  -1.667  -0.083  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.942  -2.472   0.300  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.236   2.089   0.141  1.00  0.00           H  
HETATM   15  H2  UNL     1       2.247   1.880   1.610  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.013   1.820   1.788  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.989   1.568   0.035  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.853   1.988  -1.319  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.773   0.691  -2.114  1.00  0.00           H  
HETATM   20  H7  UNL     1      -3.109   1.741  -0.236  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.762   1.442   0.874  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.455  -0.722  -0.493  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.002  -0.945   0.634  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.198   0.794   1.315  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.129  -1.685  -1.550  1.00  0.00           H  
HETATM   26  H13 UNL     1       0.701  -3.239  -0.922  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.866  -3.460   0.095  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   17
CONECT    5    6   10   10
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13
CONECT   13   27
END
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SMILES for HMDB0303757 (Dihydroconiferyl alcohol)

COC1=CC(CCCO)=CC=C1O
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INCHI for HMDB0303757 (Dihydroconiferyl alcohol)

InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(4-Guaiacyl)propanolChEBI
3-(4-Hydroxy-3-methoxyphenyl)-propan-1-olChEBI
Guaiacyl propanolChEBI
4-Hydroxy-3-methoxy-benzenepropanolKegg
4-Hydroxy-3-methoxybenzenepropanolPhytoBank
1-Guaiacyl-3-propanolPhytoBank
3-(3-Methoxy-4-hydroxyphenyl)-1-propanolPhytoBank
3-(3-Methoxy-4-hydroxyphenyl)propanolPhytoBank
3-(4-Hydroxy-3-methoxyphenyl)-1-propanolPhytoBank
3-(4-Hydroxy-3-methoxyphenyl)propanolPhytoBank
3-(p-Hydroxy-m-methoxyphenyl)-1-propanolPhytoBank
3-Guaiacyl-1-propanolPhytoBank
4-(3-Hydroxypropyl)-2-methoxyphenolPhytoBank
4-(3-Hydroxypropyl)guaiacolPhytoBank
4-(gamma-Hydroxypropyl)-2-methoxyphenolPhytoBank
4-(γ-Hydroxypropyl)-2-methoxyphenolPhytoBank
4-PropanolguaiacolPhytoBank
DHCAPhytoBank
Guaiacyl-3-propanolPhytoBank
Chemical FormulaC10H14O3
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
IUPAC Name4-(3-hydroxypropyl)-2-methoxyphenol
Traditional Namedihydroconiferyl alcohol
CAS Registry NumberNot Available
SMILES
COC1=CC(CCCO)=CC=C1O
InChI Identifier
InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3
InChI KeyMWOMNLDJNQWJMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.25ALOGPS
logP1.48ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.28ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.67 m³·mol⁻¹ChemAxon
Polarizability19.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+140.74332859911
AllCCS[M+H-H2O]+136.52232859911
AllCCS[M+Na]+145.80732859911
AllCCS[M+NH4]+144.67432859911
AllCCS[M-H]-141.78632859911
AllCCS[M+Na-2H]-142.76832859911
AllCCS[M+HCOO]-143.9332859911
DeepCCS[M+H]+141.16230932474
DeepCCS[M-H]-138.40730932474
DeepCCS[M-2H]-175.04730932474
DeepCCS[M+Na]+150.33330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 10V, Positive-QTOFsplash10-0159-0900000000-f354db0e6b5ab9b923fe2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 20V, Positive-QTOFsplash10-0159-1900000000-a9edca5a96c2e9a40c522019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 40V, Positive-QTOFsplash10-00ri-9700000000-271edbbb8e115de77cd62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 10V, Negative-QTOFsplash10-001i-0900000000-5f4d117a5207afd3ada12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 20V, Negative-QTOFsplash10-001i-0900000000-ab761b8a89b094c8def42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 40V, Negative-QTOFsplash10-05mx-4900000000-6612c83ca71953794b4f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 10V, Positive-QTOFsplash10-001i-0900000000-43bfe6d2a6003e7046632021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 20V, Positive-QTOFsplash10-00m0-0900000000-c67da4299630e5e90bf12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 40V, Positive-QTOFsplash10-014i-9500000000-657bd91760e40af51eb42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 10V, Negative-QTOFsplash10-001i-0900000000-609b94dcfe7b2ab4c62f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 20V, Negative-QTOFsplash10-000i-0900000000-5b2c03e21fb647e3e56e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydroconiferyl alcohol 40V, Negative-QTOFsplash10-009i-1900000000-a291ff928dae699a06b52021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020694
KNApSAcK IDC00002736
Chemspider ID15941
KEGG Compound IDC10448
BioCyc IDCPD-94
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID4559
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1486411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available