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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:41:22 UTC

Update Date

2022-09-22 18:34:39 UTC

HMDB ID

HMDB0341205

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-Pinoresinol

Description

(+)-pinoresinol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-pinoresinol is an extremely weak basic (essentially neutral) compound (based on its pKa). An enantiomer of pinoresinol having (+)-1S,3aR,4S,6aR-configuration.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652309272007382D          

 28 31  0  0  1  0            999 V2000
   31.5543  -18.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5543  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2570  -20.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9595  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9595  -18.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2570  -18.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4212  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4212  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1652  -23.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8678  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8678  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1652  -21.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9343  -20.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.2731  -19.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5704  -20.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6451  -20.8273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8184  -20.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.5704  -21.6126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2317  -22.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9343  -21.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5130  -20.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9919  -20.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7186  -21.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7186  -23.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7035  -18.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7035  -20.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4062  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0160  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  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
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  6  0  0  0
  8  9  1  0  0  0  0
 16 21  1  6  0  0  0
  9 10  2  0  0  0  0
 17 22  1  6  0  0  0
 18 11  1  6  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
M  END

  Mrv1652309272007382D          

 28 31  0  0  1  0            999 V2000
   31.5543  -18.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5543  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2570  -20.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9595  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9595  -18.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2570  -18.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4212  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4212  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1652  -23.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8678  -22.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8678  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1652  -21.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9343  -20.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.2731  -19.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5704  -20.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6451  -20.8273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8184  -20.8273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.5704  -21.6126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.2317  -22.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9343  -21.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5130  -20.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.9919  -20.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7186  -21.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7186  -23.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7035  -18.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7035  -20.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4062  -19.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0160  -22.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  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
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 13  2  1  6  0  0  0
  8  9  1  0  0  0  0
 16 21  1  6  0  0  0
  9 10  2  0  0  0  0
 17 22  1  6  0  0  0
 18 11  1  6  0  0  0
 10 11  1  0  0  0  0
  7 23  1  0  0  0  0
 11 12  2  0  0  0  0
  8 24  1  0  0  0  0
 12  7  1  0  0  0  0
  6  1  1  0  0  0  0
  5 25  1  0  0  0  0
  1  2  2  0  0  0  0
  4 26  1  0  0  0  0
 16 13  1  0  0  0  0
 26 27  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341205

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CO[C@H](C3=CC=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

> <INCHI_KEY>
HGXBRUKMWQGOIE-AFHBHXEDSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98643361088096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.277759547333333

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.211776789346292

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.60971679801834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803528853893933

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
95.10019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinoresinol

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      58.901 -35.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      58.901 -36.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      60.213 -37.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      61.524 -36.563   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      61.524 -35.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      60.213 -34.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      51.186 -41.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      51.186 -42.658   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      52.575 -43.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      53.887 -42.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      53.887 -41.115   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.575 -40.343   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      57.744 -37.412   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      56.510 -36.486   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      55.198 -37.412   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      57.204 -38.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      55.661 -38.878   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.198 -40.343   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      56.433 -41.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      57.744 -40.343   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      58.824 -38.878   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      54.118 -38.878   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      49.875 -40.343   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      49.875 -43.429   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      62.913 -34.249   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      62.913 -37.335   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      64.225 -36.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.563 -41.115   0.000  0.00  0.00           C+0
CONECT    1    6    2                                                       
CONECT    2    3   13    1                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    1                                                       
CONECT    7    8   23   12                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   18   10   12                                                  
CONECT   12   11    7                                                       
CONECT   13    2   16   14                                                  
CONECT   14   15   13                                                       
CONECT   15   14   17                                                       
CONECT   16   17   20   21   13                                             
CONECT   17   15   16   18   22                                             
CONECT   18   17   19   11                                                  
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    7   28                                                       
CONECT   24    8                                                            
CONECT   25    5                                                            
CONECT   26    4   27                                                       
CONECT   27   26                                                            
CONECT   28   23                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-(1S,3AR,4S,6ar)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2-methoxyphenol)	ChEBI
Pinoresinol	ChEBI
Pino-resinol	MeSH
(+)-Pinoresinol	PhytoBank
d-Pinoresinol	PhytoBank

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

Traditional Name

pinoresinol

CAS Registry Number

Not Available

SMILES

[H][C@]12CO[C@H](C3=CC=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19+,20+/m0/s1

InChI Key

HGXBRUKMWQGOIE-AFHBHXEDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pinoresinol (CHEBI:40 )
Lignans (C05366 )

Ontology

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
logP	2.31	ALOGPS
logP	2.28	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.1 m³·mol⁻¹	ChemAxon
Polarizability	36.99 Å³	ChemAxon
Number of Rings	4	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 Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Pinoresinol GC-MS (1 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Pinoresinol GC-MS (2 TMS) - 70eV, Positive	Not Available	2020-06-30	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol NA , positive-QTOF	splash10-002r-0910000000-3da0fadda172e5879cbe	2020-07-21	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 8V, negative-QTOF	splash10-0a4i-0109000000-ae55894f254d847b1402	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 10V, negative-QTOF	splash10-0a4i-0209000000-bbbfa93613cdffd1ac78	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 11V, negative-QTOF	splash10-0pb9-0509000000-c23f0cad60eece30bf6f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 12V, negative-QTOF	splash10-0zfr-0908000000-ac5466a0e7c9edfa9cc1	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 15V, negative-QTOF	splash10-0udi-0902000000-5f3ce91eda6aa1d04a8b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 18V, negative-QTOF	splash10-0udi-0900000000-7d5f755188ca3f19faf6	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 22V, negative-QTOF	splash10-0udr-0900000000-ccf8341709117b16d550	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 27V, negative-QTOF	splash10-0f79-0900000000-ef16dd54c95a11566292	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 32V, negative-QTOF	splash10-000i-0900000000-cf3b97de0a7d23738650	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 40V, negative-QTOF	splash10-000i-0900000000-10337716d11f91d3b09a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol n/a 25V, negative-QTOF	splash10-0udi-0901000000-3816e060375c0e544766	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol n/a 25V, negative-QTOF	splash10-0006-9100000000-8bc7a6bcc89f3738c20f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol n/a 25V, negative-QTOF	splash10-000i-0900000000-8af34ec8bd25d55ab53f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol n/a 25V, negative-QTOF	splash10-004j-0930000000-f70d459e782678cc8177	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol n/a 25V, negative-QTOF	splash10-03dj-0900000000-50a42cdbe635b50fbb88	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol n/a 25V, negative-QTOF	splash10-004i-0911000000-bfd08db5f4762b72c55d	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol n/a 25V, negative-QTOF	splash10-0a4i-0900000000-ff24654a4c917d8dfcbb	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Pinoresinol Orbitrap 7V, negative-QTOF	splash10-000i-0900000000-02f006006944f634f870	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 10V, Positive-QTOF	splash10-0a4i-0009000000-c344714f00e3f14bb89a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 20V, Positive-QTOF	splash10-0a4i-0059000000-c3f4270fe98bd82c80f0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 40V, Positive-QTOF	splash10-0udi-7900000000-b3541c444a60d88270a5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 10V, Negative-QTOF	splash10-0a4i-0009000000-0f92b23fa1d7807897e8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 20V, Negative-QTOF	splash10-0a4i-0119000000-f3bc9f51a011db2f02ef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Pinoresinol 40V, Negative-QTOF	splash10-03di-1933000000-523f9adcba04bcb6b7c6	2019-02-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Pinoresinol

METLIN ID

Not Available

PubChem Compound

73399

PDB ID

Not Available

ChEBI ID

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

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for (+)-Pinoresinol (HMDB0341205)

MOL for HMDB0341205 ((+)-Pinoresinol)

3D MOL for HMDB0341205 ((+)-Pinoresinol)

3D SDF for HMDB0341205 ((+)-Pinoresinol)

3D-SDF for HMDB0341205 ((+)-Pinoresinol)

PDB for HMDB0341205 ((+)-Pinoresinol)

3D PDB for HMDB0341205 ((+)-Pinoresinol)

SMILES for HMDB0341205 ((+)-Pinoresinol)

INCHI for HMDB0341205 ((+)-Pinoresinol)

Structure for HMDB0341205 ((+)-Pinoresinol)

3D Structure for HMDB0341205 ((+)-Pinoresinol)

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra