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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:59:32 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033279

Secondary Accession Numbers

HMDB33279

Metabolite Identification

Common Name

8-Hydroxypinoresinol

Description

8-Hydroxypinoresinol 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. Based on a literature review a significant number of articles have been published on 8-Hydroxypinoresinol.

Structure

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

  Mrv1652309272006282D          

 28 31  0  0  0  0            999 V2000
   -1.3862    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6631    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1006   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5188    0.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    0.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9563    0.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  5  1  0  0  0  0
  1 15  1  0  0  0  0
 13  5  1  0  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  2  0  0  0  0
  6  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 18  2  0  0  0  0
  8 20  2  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  6  0  0  0
 12 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 24 12  1  0  0  0  0
 15 16  1  6  0  0  0
 18 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  6  0  0  0
M  END

HMDB0033279
     RDKit          3D
8-Hydroxypinoresinol
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.1704    1.9464   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.1604    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.3847    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.3083   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.4748   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.5118   -1.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4778    0.7740   -1.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.3335   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2102   -0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3928    0.2332    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.1979   -1.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7654   -0.4322   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.8000   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.3562    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -1.5610    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -2.1546    1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -0.1941    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    0.6213    1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    2.0365    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3365    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.3659   -2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -1.1592   -2.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.9978   -1.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3706   -1.1744    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.1142    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.3364    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -0.2832    2.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.9871   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    1.5388   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2933    1.9925   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    0.8850   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.1517   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    1.9758   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.9604   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    0.8653    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    1.2814   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.4251   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -3.4410    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -1.5622    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    2.2793    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.2629    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    2.5578    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.4236    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -2.2182   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.7709   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.8875   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.8112    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -1.6725    2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.3035    2.8774 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
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  6  1  0
 23  9  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  6
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  6
 13 37  1  0
 14 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

  Mrv1652309272006282D          

 28 31  0  0  0  0            999 V2000
   -1.3862    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    1.4356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6631    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    1.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3862   -0.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1006   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1006   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.6510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5188    0.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313    0.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9563    0.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    3.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -0.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  5  1  0  0  0  0
  1 15  1  0  0  0  0
 13  5  1  0  0  0  0
  2 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  6  0  0  0
  7  6  2  0  0  0  0
  6  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 18  2  0  0  0  0
  8 20  2  0  0  0  0
 20 18  1  0  0  0  0
  9 10  1  6  0  0  0
 12 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 24 12  1  0  0  0  0
 15 16  1  6  0  0  0
 18 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0033279

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1

> <INCHI_KEY>
CICMVLOHBZPXIT-WNISUXOKSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.389

> <EXACT_MASS>
374.136553048

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.570470541892874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.7277508563333335

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.20930853329632

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608053406667171

> <JCHEM_PKA_STRONGEST_BASIC>
-3.819375847421161

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
95.98129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033279
     RDKit          3D
8-Hydroxypinoresinol
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.1704    1.9464   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.1604    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.3847    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.3083   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.4748   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.5118   -1.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4778    0.7740   -1.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.3335   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2102   -0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3928    0.2332    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.1979   -1.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7654   -0.4322   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.8000   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.3562    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -1.5610    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -2.1546    1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -0.1941    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    0.6213    1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    2.0365    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3365    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.3659   -2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -1.1592   -2.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.9978   -1.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3706   -1.1744    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.1142    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.3364    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -0.2832    2.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    2.9871   -0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9043    1.5388   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2933    1.9925   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    0.8850   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -1.1517   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    1.9758   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.9604   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    0.8653    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    1.2814   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.4251   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -3.4410    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -1.5622    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    2.2793    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.2629    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    2.5578    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.4236    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -2.2182   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.7709   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.8875   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.8112    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -1.6725    2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.3035    2.8774 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
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 23  6  1  0
 23  9  1  0
 20 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  6
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  6
 13 37  1  0
 14 38  1  0
 16 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  1
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -2.588   2.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.096  -0.249   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.342   3.585   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.342  -1.155   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.096   2.680   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.238   3.450   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.238   4.990   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.572   2.680   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.588  -0.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.921  -1.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.255  -0.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.921  -2.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.572   1.215   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.968   1.215   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.112   1.215   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -3.652   1.215   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.572   5.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.905   4.990   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.239   5.760   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.905   3.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.589  -1.019   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.589  -2.559   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.922  -3.329   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.255  -3.329   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.239   2.680   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.573   3.450   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.922  -0.249   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.256  -1.019   0.000  0.00  0.00           C+0
CONECT    1    3   15                                                       
CONECT    2   13    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3   13    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   17                                                       
CONECT    8    6   20                                                       
CONECT    9   15    4   10                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   21                                                       
CONECT   12   10   24                                                       
CONECT   13    5    2   15   14                                             
CONECT   14   13                                                            
CONECT   15    1   13    9   16                                             
CONECT   16   15                                                            
CONECT   17    7   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20    8   18   25                                                  
CONECT   21   11   22   27                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   12                                                       
CONECT   25   20   26                                                       
CONECT   26   25                                                            
CONECT   27   21   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0033279
HETATM    1  C1  UNL     1      -6.170   1.946  -0.389  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.765   1.160   0.695  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.614   0.385   0.714  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.736   0.308  -0.356  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.598  -0.475  -0.302  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.711  -0.512  -1.466  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.478   0.774  -1.979  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.453   1.333  -1.236  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.371   0.210  -0.642  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.393   0.233   0.730  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.706   0.198  -1.298  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.765  -0.432  -0.493  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.898  -1.800  -0.379  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.917  -2.356   0.395  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.815  -1.561   1.063  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.830  -2.155   1.835  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.698  -0.194   0.961  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.615   0.621   1.643  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.458   2.036   1.509  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.684   0.337   0.191  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.526  -0.366  -2.529  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.402  -1.159  -2.537  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.321  -0.998  -1.222  1.00  0.00           C  
HETATM   24  C18 UNL     1      -2.371  -1.174   0.849  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.236  -1.114   1.934  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.354  -0.336   1.866  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.224  -0.283   2.972  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.768   2.987  -0.337  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.904   1.539  -1.373  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.293   1.992  -0.358  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.971   0.885  -1.239  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.150  -1.152  -2.279  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.144   1.976  -1.914  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.804   1.960  -0.396  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.241   0.865   1.137  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.994   1.281  -1.447  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.209  -2.425  -0.891  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.002  -3.441   0.470  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.486  -1.562   2.322  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.446   2.279   1.917  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.422   2.263   0.428  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.267   2.558   2.037  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.582   1.424   0.102  1.00  0.00           H  
HETATM   44  H17 UNL     1       0.695  -2.218  -2.738  1.00  0.00           H  
HETATM   45  H18 UNL     1      -0.251  -0.771  -3.368  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.329  -1.888  -0.614  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.502  -1.811   0.972  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.046  -1.673   2.842  1.00  0.00           H  
HETATM   49  H22 UNL     1      -6.037   0.304   2.877  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   23   32
CONECT    7    8
CONECT    8    9   33   34
CONECT    9   10   11   23
CONECT   10   35
CONECT   11   12   21   36
CONECT   12   13   13   20
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   17
CONECT   16   39
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   40   41   42
CONECT   20   43
CONECT   21   22
CONECT   22   23   44   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27
CONECT   27   49
END

HMDB0033279
     RDKit          3D
8-Hydroxypinoresinol
 49 52  0  0  0  0  0  0  0  0999 V2000
   -6.1704    1.9464   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    1.1604    0.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6144    0.3847    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.3083   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.4748   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -0.5118   -1.4657 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4778    0.7740   -1.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526    1.3335   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706    0.2102   -0.6422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3928    0.2332    0.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.1979   -1.2975 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7654   -0.4322   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -1.8000   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175   -2.3562    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154   -1.5610    1.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304   -2.1546    1.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983   -0.1941    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    0.6213    1.6426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    2.0365    1.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6840    0.3365    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.3659   -2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017   -1.1592   -2.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209   -0.9978   -1.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3706   -1.1744    0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -1.1142    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3541   -0.3364    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -0.2832    2.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9043    1.5388   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1504   -1.1517   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    1.9758   -1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9938    1.2814   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -2.4251   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018   -3.4410    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4863   -1.5622    2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464    2.2793    1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221    2.2629    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2669    2.5578    2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.4236    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -2.2182   -2.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -0.7709   -3.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.8875   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5016   -1.8112    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -1.6725    2.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0370    0.3035    2.8774 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
  9 10  1  1
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 26  3  1  0
 23  6  1  0
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  4 31  1  0
  6 32  1  6
  8 33  1  0
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 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-1-Hydroxypinoresinol	HMDB
(+)-8-Hydroxypinoresinol	HMDB
1alpha-Hydroxypinoresinol	HMDB
1Α-hydroxypinoresinol	HMDB
8alpha-Hydroxypinoresinol	HMDB
8Α-hydroxypinoresinol	HMDB
8-Hydroxypinoresinol	PhytoBank

Chemical Formula

C₂₀H₂₂O₇

Average Molecular Weight

374.389

Monoisotopic Molecular Weight

374.136553048

IUPAC Name

(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-3a-ol

Traditional Name

(1S,3aS,4R,6aR)-1,4-bis(4-hydroxy-3-methoxyphenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-ol

CAS Registry Number

81426-17-7

SMILES

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

InChI Identifier

InChI=1S/C20H22O7/c1-24-16-7-11(3-5-14(16)21)18-13-9-26-19(20(13,23)10-27-18)12-4-6-15(22)17(8-12)25-2/h3-8,13,18-19,21-23H,9-10H2,1-2H3/t13-,18-,19-,20-/m1/s1

InChI Key

CICMVLOHBZPXIT-WNISUXOKSA-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
Anisole
Phenoxy compound
Furofuran
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Oxolane
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033279)
Cytoplasm (HMDB: HMDB0033279)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033279)

Source

Exogenous

Exogenous (HMDB: HMDB0033279)

Food

Food (HMDB: HMDB0033279)

Vegetable

Fruit vegetable

Olive (FooDB: FOOD00121)

Fruit

Pome

Pomes (FooDB: FOOD00856)

Endogenous

Plant

Plant (HMDB: HMDB0033279)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033279)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	183 - 185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5160 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.73	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.98 m³·mol⁻¹	ChemAxon
Polarizability	37.57 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 Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	219.422	30932474
DeepCCS	[M+Na]+	195.333	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	191.9	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	186.6	32859911
AllCCS	[M+HCOO]-	186.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypinoresinol	[H][C@]12CO[C@H](C3=CC=C(O)C(OC)=C3)[C@@]1(O)CO[C@@H]2C1=CC=C(O)C(OC)=C1	5149.8	Standard polar	33892256
8-Hydroxypinoresinol	[H][C@]12CO[C@H](C3=CC=C(O)C(OC)=C3)[C@@]1(O)CO[C@@H]2C1=CC=C(O)C(OC)=C1	3107.8	Standard non polar	33892256
8-Hydroxypinoresinol	[H][C@]12CO[C@H](C3=CC=C(O)C(OC)=C3)[C@@]1(O)CO[C@@H]2C1=CC=C(O)C(OC)=C1	3337.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxypinoresinol,1TMS,isomer #1	COC1=CC([C@H]2OC[C@]3(O)[C@@H](C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O	3261.8	Semi standard non polar	33892256
8-Hydroxypinoresinol,1TMS,isomer #2	COC1=CC([C@H]2OC[C@]3(O[Si](C)(C)C)[C@@H](C4=CC=C(O)C(OC)=C4)OC[C@H]23)=CC=C1O	3229.5	Semi standard non polar	33892256
8-Hydroxypinoresinol,1TMS,isomer #3	COC1=CC([C@H]2OC[C@@H]3[C@@H](C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC[C@]23O)=CC=C1O	3255.3	Semi standard non polar	33892256
8-Hydroxypinoresinol,2TMS,isomer #1	COC1=CC([C@H]2OC[C@]3(O[Si](C)(C)C)[C@@H](C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O	3195.2	Semi standard non polar	33892256
8-Hydroxypinoresinol,2TMS,isomer #2	COC1=CC([C@H]2OC[C@]3(O)[C@@H](C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O[Si](C)(C)C	3241.2	Semi standard non polar	33892256
8-Hydroxypinoresinol,2TMS,isomer #3	COC1=CC([C@H]2OC[C@@H]3[C@@H](C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC[C@]23O[Si](C)(C)C)=CC=C1O	3190.9	Semi standard non polar	33892256
8-Hydroxypinoresinol,3TMS,isomer #1	COC1=CC([C@H]2OC[C@]3(O[Si](C)(C)C)[C@@H](C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O[Si](C)(C)C	3224.8	Semi standard non polar	33892256
8-Hydroxypinoresinol,1TBDMS,isomer #1	COC1=CC([C@H]2OC[C@]3(O)[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O	3523.7	Semi standard non polar	33892256
8-Hydroxypinoresinol,1TBDMS,isomer #2	COC1=CC([C@H]2OC[C@]3(O[Si](C)(C)C(C)(C)C)[C@@H](C4=CC=C(O)C(OC)=C4)OC[C@H]23)=CC=C1O	3523.4	Semi standard non polar	33892256
8-Hydroxypinoresinol,1TBDMS,isomer #3	COC1=CC([C@H]2OC[C@@H]3[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC[C@]23O)=CC=C1O	3518.9	Semi standard non polar	33892256
8-Hydroxypinoresinol,2TBDMS,isomer #1	COC1=CC([C@H]2OC[C@]3(O[Si](C)(C)C(C)(C)C)[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O	3721.2	Semi standard non polar	33892256
8-Hydroxypinoresinol,2TBDMS,isomer #2	COC1=CC([C@H]2OC[C@]3(O)[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O[Si](C)(C)C(C)(C)C	3730.2	Semi standard non polar	33892256
8-Hydroxypinoresinol,2TBDMS,isomer #3	COC1=CC([C@H]2OC[C@@H]3[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC[C@]23O[Si](C)(C)C(C)(C)C)=CC=C1O	3718.4	Semi standard non polar	33892256
8-Hydroxypinoresinol,3TBDMS,isomer #1	COC1=CC([C@H]2OC[C@]3(O[Si](C)(C)C(C)(C)C)[C@@H](C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC[C@H]23)=CC=C1O[Si](C)(C)C(C)(C)C	3900.1	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 - 8-Hydroxypinoresinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxypinoresinol 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 - 8-Hydroxypinoresinol 10V, Negative-QTOF	splash10-00di-0009000000-239efcb6359f1ed8086f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 20V, Negative-QTOF	splash10-00du-0169000000-1e180a9db8a31cb5cf8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 40V, Negative-QTOF	splash10-059i-2594000000-e6a0722ab8956a49d6bd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 10V, Positive-QTOF	splash10-004i-0009000000-652f1b29f51de119ded9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 20V, Positive-QTOF	splash10-002r-0849000000-aff8bb0e9a04c60efee9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxypinoresinol 40V, Positive-QTOF	splash10-0f79-3985000000-571ce71131a136067cc9	2021-09-22	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

Not Available

KNApSAcK ID

C00007191

Chemspider ID

2280027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3010930

PDB ID

Not Available

ChEBI ID

175806

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834431

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 8-Hydroxypinoresinol (HMDB0033279)

MOL for HMDB0033279 (8-Hydroxypinoresinol)

3D MOL for HMDB0033279 (8-Hydroxypinoresinol)

3D SDF for HMDB0033279 (8-Hydroxypinoresinol)

3D-SDF for HMDB0033279 (8-Hydroxypinoresinol)

PDB for HMDB0033279 (8-Hydroxypinoresinol)

3D PDB for HMDB0033279 (8-Hydroxypinoresinol)

SMILES for HMDB0033279 (8-Hydroxypinoresinol)

INCHI for HMDB0033279 (8-Hydroxypinoresinol)

Structure for HMDB0033279 (8-Hydroxypinoresinol)

3D Structure for HMDB0033279 (8-Hydroxypinoresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra