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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:19:14 UTC

Update Date

2021-09-24 02:19:14 UTC

HMDB ID

HMDB0303494

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-Syringaresinol

Description

(+)-syringaresinol is a member of the class of compounds known as furanoid lignans. Furanoid lignans 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 (+)-syringaresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-syringaresinol can be found in a number of food items such as radish (variety), grape wine, oat, and ginkgo nuts, which makes (+)-syringaresinol a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1652309272007302D          

 32 35  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  2  0  0  0  0  0  0  0  0  0
    0.5188    0.6510    0.0000 H   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
    1.3776    3.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.3231    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
   -2.8150   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -3.0211    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
 13 14  1  6  0  0  0
 15 16  1  6  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0303494
     RDKit          3D
(+)-Syringaresinol
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3538    3.1888    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    2.1820    2.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.3728    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5209    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.7037   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    0.8187   -1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.5067   -1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.8396   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.3765   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6514    0.3080   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7229   -0.2873   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.0100   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.5004    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256   -0.2402   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    0.5411   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.3237    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -1.8466    1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -1.6338    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -2.4566    2.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -2.7598    3.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.1026    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    1.6468   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.8964   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.5237   -1.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6592   -0.2593   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.4343   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.3951   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.2498   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    0.3977    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246    0.2377    1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    4.0330    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    3.6320    3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    2.7772    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.3019    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.2588   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.1345    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.6980   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    0.5611    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.2612   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    0.6321   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    1.1008   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -0.1346   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    1.2837   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -2.4447    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -3.3115    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -3.3772    4.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.8082    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.3289    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.2066   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    2.9347   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    2.3780   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.9360   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -1.6228   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -2.8380   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -2.8979   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.8244    2.3435 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  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 29  3  1  0
 24  6  1  0
 24  9  1  0
 21 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  1
 10 39  1  6
 12 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  1
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
M  END


  Mrv1652309272007302D          

 32 35  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  2  0  0  0  0  0  0  0  0  0
    0.5188    0.6510    0.0000 H   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
    1.3776    3.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.3231    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
   -2.8150   -2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -3.0211    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
 13 14  1  6  0  0  0
 15 16  1  6  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303494

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1

> <INCHI_KEY>
KOWMJRJXZMEZLD-HCIHMXRSSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.437

> <EXACT_MASS>
418.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.870278894373826

> <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-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.9624170159999994

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.60402888358133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.001968892253409

> <JCHEM_PKA_STRONGEST_BASIC>
-3.741418411118898

> <JCHEM_POLAR_SURFACE_AREA>
95.84000000000002

> <JCHEM_REFRACTIVITY>
108.02659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-syringaresinol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303494
     RDKit          3D
(+)-Syringaresinol
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3538    3.1888    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    2.1820    2.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.3728    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5209    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.7037   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    0.8187   -1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.5067   -1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.8396   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.3765   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6514    0.3080   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7229   -0.2873   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.0100   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.5004    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256   -0.2402   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    0.5411   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.3237    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -1.8466    1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -1.6338    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -2.4566    2.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -2.7598    3.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.1026    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    1.6468   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.8964   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.5237   -1.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6592   -0.2593   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.4343   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.3951   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.2498   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    0.3977    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246    0.2377    1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    4.0330    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    3.6320    3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    2.7772    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.3019    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.2588   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.1345    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.6980   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    0.5611    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.2612   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    0.6321   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    1.1008   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -0.1346   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    1.2837   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -2.4447    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -3.3115    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -3.3772    4.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.8082    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.3289    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.2066   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    2.9347   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    2.3780   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.9360   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -1.6228   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -2.8380   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -2.8979   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.8244    2.3435 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  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 29  3  1  0
 24  6  1  0
 24  9  1  0
 21 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  1
 10 39  1  6
 12 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  1
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  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  H   UNK     0       0.968   1.215   0.000  0.00  0.00           H+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       2.572   7.300   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.905   8.070   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.239   2.680   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.573   3.450   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.922  -0.249   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.256  -1.019   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.255  -4.869   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.589  -5.639   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   25                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20    8   18   27                                                  
CONECT   21   11   22   29                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   12   31                                                  
CONECT   25   17   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28                                                       
CONECT   28   27                                                            
CONECT   29   21   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0303494
HETATM    1  C1  UNL     1       3.354   3.189   2.541  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.303   2.182   2.207  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.064   1.373   1.103  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.917   1.521   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.717   0.704  -0.768  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.531   0.819  -1.627  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.090  -0.507  -1.870  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.475  -0.840  -0.655  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.334   0.376  -0.283  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.651   0.308  -1.017  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.723  -0.287  -0.194  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.036  -0.010  -0.545  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.110  -0.500   0.132  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.426  -0.240  -0.195  1.00  0.00           O  
HETATM   15  C12 UNL     1      -6.893   0.541  -1.233  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.837  -1.324   1.233  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.923  -1.847   1.953  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.561  -1.634   1.628  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.397  -2.457   2.731  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.069  -2.760   3.119  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.522  -1.103   0.898  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.862   1.647  -1.329  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.681   1.896  -2.067  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.362   1.524  -1.029  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.659  -0.259  -1.058  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.800  -0.434  -0.303  1.00  0.00           C  
HETATM   27  O7  UNL     1       5.761  -1.395  -0.575  1.00  0.00           O  
HETATM   28  C21 UNL     1       5.558  -2.250  -1.698  1.00  0.00           C  
HETATM   29  C22 UNL     1       4.983   0.398   0.779  1.00  0.00           C  
HETATM   30  O8  UNL     1       6.125   0.238   1.552  1.00  0.00           O  
HETATM   31  H1  UNL     1       3.381   4.033   1.811  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.627   3.632   3.536  1.00  0.00           H  
HETATM   33  H3  UNL     1       2.333   2.777   2.668  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.258   2.302   0.634  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.819   1.259  -2.622  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.213  -1.134   0.096  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.233  -1.698  -0.834  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.420   0.561   0.786  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.483  -0.261  -1.957  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.222   0.632  -1.405  1.00  0.00           H  
HETATM   41  H11 UNL     1      -6.118   1.101  -1.780  1.00  0.00           H  
HETATM   42  H12 UNL     1      -7.451  -0.135  -1.935  1.00  0.00           H  
HETATM   43  H13 UNL     1      -7.672   1.284  -0.913  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.784  -2.445   2.753  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.501  -3.312   2.342  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.036  -3.377   4.036  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.486  -1.808   3.294  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.525  -1.329   1.186  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.688   1.207  -2.930  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.604   2.935  -2.390  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.569   2.378  -0.394  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.539  -0.936  -1.915  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.346  -1.623  -2.580  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.480  -2.838  -1.917  1.00  0.00           H  
HETATM   55  H25 UNL     1       4.696  -2.898  -1.420  1.00  0.00           H  
HETATM   56  H26 UNL     1       6.289   0.824   2.343  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   34
CONECT    5    6   25   25
CONECT    6    7   24   35
CONECT    7    8
CONECT    8    9   36   37
CONECT    9   10   24   38
CONECT   10   11   22   39
CONECT   11   12   12   21
CONECT   12   13   40
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   41   42   43
CONECT   16   17   18
CONECT   17   44
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   45   46   47
CONECT   21   48
CONECT   22   23
CONECT   23   24   49   50
CONECT   24   51
CONECT   25   26   52
CONECT   26   27   29   29
CONECT   27   28
CONECT   28   53   54   55
CONECT   29   30
CONECT   30   56
END

HMDB0303494
     RDKit          3D
(+)-Syringaresinol
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.3538    3.1888    2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3029    2.1820    2.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.3728    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    1.5209    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.7037   -0.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305    0.8187   -1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0903   -0.5067   -1.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.8396   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.3765   -0.2833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6514    0.3080   -1.0174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7229   -0.2873   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.0100   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1098   -0.5004    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256   -0.2402   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8928    0.5411   -1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -1.3237    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9231   -1.8466    1.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610   -1.6338    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -2.4566    2.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -2.7598    3.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -1.1026    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    1.6468   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    1.8964   -2.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.5237   -1.0290 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6592   -0.2593   -1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.4343   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7611   -1.3951   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.2498   -1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9833    0.3977    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246    0.2377    1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806    4.0330    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    3.6320    3.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328    2.7772    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    2.3019    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    1.2588   -2.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131   -1.1345    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.6980   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    0.5611    0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -0.2612   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    0.6321   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    1.1008   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -0.1346   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6723    1.2837   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7837   -2.4447    2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -3.3115    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -3.3772    4.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4858   -1.8082    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.3289    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    1.2066   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    2.9347   -2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    2.3780   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.9360   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -1.6228   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4799   -2.8380   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -2.8979   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    0.8244    2.3435 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  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  2  0
 29 30  1  0
 29  3  1  0
 24  6  1  0
 24  9  1  0
 21 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  1
 10 39  1  6
 12 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  1
 25 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
M  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(2,6-dimethoxyphenol)	ChEBI
Syringa-resinol	MeSH
Syringaresinol	MeSH
Syringaresinol, (1R-(1alpha, 3aalpha,4alpha,6aalpha))-isomer	MeSH
Syringaresinol, (1alpha,3aalpha, 4alpha,6aalpha)-(+-)-isomer	MeSH
(+)-Lirioresinol B	PhytoBank
(+)-Syringaresinol	PhytoBank
(±)-Syringaresinol	PhytoBank
dl-Syringaresinol	PhytoBank

Chemical Formula

C₂₂H₂₆O₈

Average Molecular Weight

418.437

Monoisotopic Molecular Weight

418.162767808

IUPAC Name

4-[(1S,3aR,4S,6aR)-4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

Traditional Name

(+)-syringaresinol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1

InChI Key

KOWMJRJXZMEZLD-HCIHMXRSSA-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
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol ether
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

syringaresinol (CHEBI:47 )
Lignans (C10889 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303494)

Food

Fruit

Pome

Apple (FooDB: FOOD00105)

Tropical fruit

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Garden tomato (var.) (FooDB: FOOD00173)

Root vegetable

Black salsify (FooDB: FOOD00599)
Radish (var.) (FooDB: FOOD00263)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Tofu (FooDB: FOOD00696)

Gourd

Cucumber (FooDB: FOOD00065)

Herb and spice

Oilseed crop

Flaxseed (FooDB: FOOD00101)
Sesame (FooDB: FOOD00170)

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Ginkgo nuts (FooDB: FOOD00367)
Quinoa (FooDB: FOOD00441)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Process

Not Available

Role

Biological role

Anti neoplastic (HMDB: HMDB0303494)

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	2.23	ALOGPS
logP	1.96	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.03 m³·mol⁻¹	ChemAxon
Polarizability	41.87 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	199.958	32859911
AllCCS	[M+H-H2O]+	197.294	32859911
AllCCS	[M+Na]+	203.118	32859911
AllCCS	[M+NH4]+	202.414	32859911
AllCCS	[M-H]-	203.515	32859911
AllCCS	[M+Na-2H]-	204.105	32859911
AllCCS	[M+HCOO]-	204.908	32859911
DeepCCS	[M-2H]-	235.834	30932474
DeepCCS	[M+Na]+	211.408	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 10V, Positive-QTOF	splash10-014i-0000900000-1eddaadd010301136dbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 20V, Positive-QTOF	splash10-014r-0075900000-95e01861e7425e989fcf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 40V, Positive-QTOF	splash10-0udi-5910000000-033b80fab83d960dd4ac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 10V, Negative-QTOF	splash10-014i-0000900000-5a6d1665f8ea4a163f32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 20V, Negative-QTOF	splash10-014i-0034900000-d2993b0ccead22d975f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 40V, Negative-QTOF	splash10-0a4i-2936000000-e9d278bf1b5e16bef9ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 10V, Positive-QTOF	splash10-014i-0021900000-fafdeccda01e4a579654	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 20V, Positive-QTOF	splash10-014i-0257900000-8631f217fe0c73e1ae11	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 40V, Positive-QTOF	splash10-000j-0294100000-724a71a5291f8daf0612	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 10V, Negative-QTOF	splash10-014i-0000900000-123dc6784d974ffacb59	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 20V, Negative-QTOF	splash10-014r-0009500000-a0c6565e7c694745a70d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Syringaresinol 40V, Negative-QTOF	splash10-014v-0259500000-e9fda1d76d73c29a9152	2021-10-21	Wishart 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

443023

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

Not Available

Showing metabocard for (+)-Syringaresinol (HMDB0303494)

MOL for HMDB0303494 ((+)-Syringaresinol)

3D MOL for HMDB0303494 ((+)-Syringaresinol)

3D SDF for HMDB0303494 ((+)-Syringaresinol)

3D-SDF for HMDB0303494 ((+)-Syringaresinol)

PDB for HMDB0303494 ((+)-Syringaresinol)

3D PDB for HMDB0303494 ((+)-Syringaresinol)

SMILES for HMDB0303494 ((+)-Syringaresinol)

INCHI for HMDB0303494 ((+)-Syringaresinol)

Structure for HMDB0303494 ((+)-Syringaresinol)

3D Structure for HMDB0303494 ((+)-Syringaresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra