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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-17 00:59:35 UTC

Update Date

2023-02-21 17:29:57 UTC

HMDB ID

HMDB0060398

Secondary Accession Numbers

HMDB60398

Metabolite Identification

Common Name

5-Hydroxyconiferyl alcohol

Description

5-Hydroxyconiferyl alcohol 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. 5-Hydroxyconiferyl alcohol is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Hydroxyconiferyl alcohol exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 5-Hydroxyconiferyl alcohol has been detected, but not quantified in, several different foods, such as pepper (c. baccatum), cowpea, jackfruits, common verbena, and bayberries. This could make 5-hydroxyconiferyl alcohol a potential biomarker for the consumption of these foods. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Structure

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


  Mrv0541 05161317592D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -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
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060398

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\CO)=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+

> <INCHI_KEY>
NPNAJGCZQBQWQZ-NSCUHMNNSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.265423478573908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-3-hydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.0510098129999998

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.103153775069895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.471225159449222

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526480124621682

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
53.61750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyconiferyl alcohol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   11                                                       
CONECT    5    7    8                                                       
CONECT    6    7    9                                                       
CONECT    7    3    5    6                                                  
CONECT    8    5   10   12                                                  
CONECT    9    6   10   14                                                  
CONECT   10    8    9   13                                                  
CONECT   11    4                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14    1    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0060398
HETATM    1  C1  UNL     1       3.123   2.312   0.342  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.189   0.911   0.442  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.091   0.081   0.392  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.847   0.613   0.239  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.310  -0.176   0.181  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.585   0.479   0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.712  -0.177  -0.047  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.031   0.546  -0.221  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.838   1.903  -0.292  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.094  -1.527   0.291  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.158  -2.098   0.448  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.244  -3.477   0.548  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.252  -1.273   0.497  1.00  0.00           C  
HETATM   14  O4  UNL     1       3.524  -1.804   0.653  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.995   2.551  -0.739  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.089   2.745   0.728  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.314   2.715   0.973  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.741   1.695   0.157  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.624   1.582  -0.061  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.703  -1.251   0.025  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.460   0.148  -1.163  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.670   0.209   0.596  1.00  0.00           H  
HETATM   23  H9  UNL     1      -4.611   2.317  -0.772  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.984  -2.172   0.249  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.439  -4.053   0.509  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.619  -2.801   0.728  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6   10   10
CONECT    6    7    7   19
CONECT    7    8   20
CONECT    8    9   21   22
CONECT    9   23
CONECT   10   11   24
CONECT   11   12   13   13
CONECT   12   25
CONECT   13   14
CONECT   14   26
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

5-[(1E)-3-hydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol

Traditional Name

5-hydroxyconiferyl alcohol

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\CO)=CC(O)=C1O

InChI Identifier

InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+

InChI Key

NPNAJGCZQBQWQZ-NSCUHMNNSA-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Cinnamyl alcohol
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Catechol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organooxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

5-hydroxyconiferyl alcohol (CHEBI:31135 )
Sinapate derivatives (C12205 )

Ontology

Not Available

Exogenous (HMDB: HMDB0060398)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	1.74 g/L	ALOGPS
logP	1.07	ALOGPS
logP	1.05	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.62 m³·mol⁻¹	ChemAxon
Polarizability	20.27 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	142.58	30932474
DeepCCS	[M-H]-	140.222	30932474
DeepCCS	[M-2H]-	175.226	30932474
DeepCCS	[M+Na]+	150.633	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.1	32859911
AllCCS	[M+NH4]+	147.2	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	142.1	32859911
AllCCS	[M+Na-2H]-	142.8	32859911
AllCCS	[M+HCOO]-	143.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.35 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7477 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1203.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	355.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	301.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	279.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	704.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	227.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	819.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	263.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	287.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	115.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyconiferyl alcohol	COC1=CC(\C=C\CO)=CC(O)=C1O	3287.9	Standard polar	33892256
5-Hydroxyconiferyl alcohol	COC1=CC(\C=C\CO)=CC(O)=C1O	1917.8	Standard non polar	33892256
5-Hydroxyconiferyl alcohol	COC1=CC(\C=C\CO)=CC(O)=C1O	1934.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxyconiferyl alcohol,1TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O)=C1O	2091.3	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,1TMS,isomer #2	COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C)=C1O	1993.7	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,1TMS,isomer #3	COC1=CC(/C=C/CO)=CC(O)=C1O[Si](C)(C)C	1940.4	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,2TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2078.5	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,2TMS,isomer #2	COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2046.9	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,2TMS,isomer #3	COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	1990.1	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,3TMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2063.8	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,1TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O)=C1O	2337.6	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,1TBDMS,isomer #2	COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C(C)(C)C)=C1O	2250.6	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,1TBDMS,isomer #3	COC1=CC(/C=C/CO)=CC(O)=C1O[Si](C)(C)C(C)(C)C	2214.0	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,2TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	2549.1	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,2TBDMS,isomer #2	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	2537.2	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,2TBDMS,isomer #3	COC1=CC(/C=C/CO)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2525.6	Semi standard non polar	33892256
5-Hydroxyconiferyl alcohol,3TBDMS,isomer #1	COC1=CC(/C=C/CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2788.6	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 - 5-Hydroxyconiferyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gdj-0900000000-8b9c9f41c5137f9e4376	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyconiferyl alcohol GC-MS (3 TMS) - 70eV, Positive	splash10-006t-3019000000-5cb81b9c4f6c4375a7eb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyconiferyl alcohol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxyconiferyl alcohol 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 - 5-Hydroxyconiferyl alcohol 10V, Positive-QTOF	splash10-004j-0900000000-37009ab07c41f3f3603f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Positive-QTOF	splash10-004j-1900000000-6f2cf7e6a3061bf614dd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Positive-QTOF	splash10-0f79-5900000000-cd7b06f8b105c86c9de2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 10V, Negative-QTOF	splash10-0002-0900000000-41c0951f716f9d0001e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Negative-QTOF	splash10-002b-0900000000-d84afb7e3426e59adf31	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Negative-QTOF	splash10-006y-5900000000-2ba72850a3295f90a24f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 10V, Positive-QTOF	splash10-002b-0900000000-11f88a8150d41602d1ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Positive-QTOF	splash10-002b-0900000000-045fa8234f824965d448	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Positive-QTOF	splash10-014i-8900000000-b802a78a26c9c032ba72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 10V, Negative-QTOF	splash10-0002-0900000000-3fa6590d885bd1307480	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 20V, Negative-QTOF	splash10-0f6t-0900000000-fc649a0f8307796c5d46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxyconiferyl alcohol 40V, Negative-QTOF	splash10-014i-8900000000-79394b54e11df71d8d66	2021-10-12	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030571

KNApSAcK ID

C00007337

Chemspider ID

Not Available

KEGG Compound ID

C12205

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282095

PDB ID

Not Available

ChEBI ID

31135

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

Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details

1. Peroxiredoxin-6

General function:: Involved in antioxidant activity
Specific function:: Involved in redox regulation of the cell. Can reduce H(2)O(2) and short chain organic, fatty acid, and phospholipid hydroperoxides. May play a role in the regulation of phospholipid turnover as well as in protection against oxidative injury.
Gene Name:: PRDX6
Uniprot ID:: P30041
Molecular weight:: 25034.715

Reactions

5-Hydroxyconiferyl alcohol → 5-Hydroxy-guaiacyl lignin	details

Showing metabocard for 5-Hydroxyconiferyl alcohol (HMDB0060398)

MOL for HMDB0060398 (5-Hydroxyconiferyl alcohol)

3D MOL for HMDB0060398 (5-Hydroxyconiferyl alcohol)

3D SDF for HMDB0060398 (5-Hydroxyconiferyl alcohol)

3D-SDF for HMDB0060398 (5-Hydroxyconiferyl alcohol)

PDB for HMDB0060398 (5-Hydroxyconiferyl alcohol)

3D PDB for HMDB0060398 (5-Hydroxyconiferyl alcohol)

SMILES for HMDB0060398 (5-Hydroxyconiferyl alcohol)

INCHI for HMDB0060398 (5-Hydroxyconiferyl alcohol)

Structure for HMDB0060398 (5-Hydroxyconiferyl alcohol)

3D Structure for HMDB0060398 (5-Hydroxyconiferyl alcohol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra

Enzymes

Reactions