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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:46:39 UTC

Update Date

2021-09-22 16:46:39 UTC

HMDB ID

HMDB0301739

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyclolariciresinol

Description

Cyclolariciresinol is a member of the class of compounds known as 9,9p-dihydroxyaryltetralin lignans. 9,9p-dihydroxyaryltetralin lignans are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position. Cyclolariciresinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyclolariciresinol can be found in sesame, which makes cyclolariciresinol a potential biomarker for the consumption of this food product.

Structure

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

  Mrv1652309272007322D          

 26 28  0  0  0  0            999 V2000
 9997.8459 9999.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9998.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8459 9997.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9997.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9999.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9997.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8380 9997.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.700510001.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.413710001.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.274110002.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010001.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.272510001.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558010001.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.557910000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2724 9999.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9997.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6977 9999.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6978 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2725 9999.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9998.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9997.9283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2725 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9997.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 17  1  0  0  0  0
 17  6  1  0  0  0  0
 18  5  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22  1  1  6  0  0  0
 21 15  1  1  0  0  0
 23  3  1  1  0  0  0
 19 26  2  0  0  0  0
 25 20  2  0  0  0  0
M  END

HMDB0301739
     RDKit          3D
Cyclolariciresinol
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.2501   -1.5857   -2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.6692   -1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.1591   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.5605   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.0425    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.5714   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7960   -0.4131   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.7595   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.6362    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -3.9965    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1324   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -2.9804    0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -2.5613   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -0.7879   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.0921   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.5156   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    2.4544   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9177    3.0821    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    3.9774    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.8408    0.3312 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1013    2.8259   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.3258    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -0.1409    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.7426    1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.2402    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.8394    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -2.1368   -3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -1.9625   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.5350   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.4882   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.8152   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -2.1115   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -4.4271    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.7965   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -2.2164    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -3.4593   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.4075   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    1.6807   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.7414   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    3.3056   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    2.2816    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.6423    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    4.9298    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.7236    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    3.7993    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    3.0060   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    2.6663    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.2310    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.8097    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -1.9104    2.3027 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 15  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  6
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
M  END

  Mrv1652309272007322D          

 26 28  0  0  0  0            999 V2000
 9997.8459 9999.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9998.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8459 9997.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1319 9997.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9999.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.1248 9997.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.8380 9997.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.700510001.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.413710001.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.274110002.4698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010001.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.272510001.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.558010001.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.557910000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2724 9999.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.987010000.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9997.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4123 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6977 9999.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6978 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2725 9999.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9998.7534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5580 9997.9283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2725 9997.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9997.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9870 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 17  1  0  0  0  0
 17  6  1  0  0  0  0
 18  5  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22  1  1  6  0  0  0
 21 15  1  1  0  0  0
 23  3  1  1  0  0  0
 19 26  2  0  0  0  0
 25 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301739

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1

> <INCHI_KEY>
OGFXBIXJCWAUCH-KPHUOKFYSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.401

> <EXACT_MASS>
360.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.10342627316514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.780438335666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.46047175520133

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83820407739868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603686461041046

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
97.8726

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301739
     RDKit          3D
Cyclolariciresinol
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.2501   -1.5857   -2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.6692   -1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.1591   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.5605   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.0425    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.5714   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7960   -0.4131   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.7595   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.6362    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -3.9965    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1324   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -2.9804    0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -2.5613   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -0.7879   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.0921   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.5156   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    2.4544   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9177    3.0821    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    3.9774    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.8408    0.3312 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1013    2.8259   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.3258    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -0.1409    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.7426    1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.2402    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.8394    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -2.1368   -3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -1.9625   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.5350   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.4882   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.8152   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -2.1115   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -4.4271    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.7965   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -2.2164    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -3.4593   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.4075   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    1.6807   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.7414   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    3.3056   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    2.2816    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.6423    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    4.9298    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.7236    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    3.7993    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    3.0060   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    2.6663    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.2310    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.8097    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -1.9104    2.3027 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 15  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  6
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  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    8662.6468665.117   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8661.3138664.345   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8662.6468662.027   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8661.3138662.794   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8670.6338665.117   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8670.6338662.027   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8671.9648662.794   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8667.9748669.738   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8669.3068668.972   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8665.3128671.277   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8666.6428668.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8665.3098669.741   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8663.9758668.971   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.9758667.431   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3088666.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.6428667.431   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.3038662.800   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.3038664.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8667.9698665.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.9698662.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8665.3098665.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8663.9758664.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8663.9758662.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8665.3098662.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8666.6428662.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.6428664.340   0.000  0.00  0.00           C+0
CONECT    1    2   22                                                       
CONECT    2    1                                                            
CONECT    3    4   23                                                       
CONECT    4    3                                                            
CONECT    5   18                                                            
CONECT    6    7   17                                                       
CONECT    7    6                                                            
CONECT    8    9   11                                                       
CONECT    9    8                                                            
CONECT   10   12                                                            
CONECT   11   12   16    8                                                  
CONECT   12   11   13   10                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   11                                                       
CONECT   17   18   20    6                                                  
CONECT   18   17   19    5                                                  
CONECT   19   18   26                                                       
CONECT   20   17   25                                                       
CONECT   21   22   26   15                                                  
CONECT   22   21   23    1                                                  
CONECT   23   22   24    3                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   20                                                  
CONECT   26   21   25   19                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0301739
HETATM    1  C1  UNL     1       4.250  -1.586  -2.757  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.525  -1.669  -1.372  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.627  -1.159  -0.435  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.449  -0.560  -0.818  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.534  -0.043   0.097  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.298   0.571  -0.396  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.796  -0.413  -0.276  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.600  -1.759  -0.097  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.669  -2.636   0.011  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.477  -3.997   0.192  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.945  -2.132  -0.065  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.035  -2.980   0.040  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.364  -2.561  -0.025  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.124  -0.788  -0.243  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.076   0.092  -0.352  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.346   1.516  -0.544  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.332   2.454  -0.004  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.918   3.082   1.260  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.038   3.977   1.839  1.00  0.00           O  
HETATM   20  C16 UNL     1       0.005   1.841   0.331  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.101   2.826  -0.029  1.00  0.00           C  
HETATM   22  O5  UNL     1       2.341   2.326   0.354  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.833  -0.141   1.436  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.021  -0.743   1.868  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.894  -1.240   0.915  1.00  0.00           C  
HETATM   26  O6  UNL     1       5.074  -1.839   1.319  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.039  -2.137  -3.305  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.253  -1.963  -3.018  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.308  -0.535  -3.102  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.223  -0.488  -1.879  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.415   0.815  -1.478  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.423  -2.112  -0.044  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.579  -4.427   0.255  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.553  -1.797  -0.811  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.770  -2.216   0.958  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.991  -3.459  -0.293  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.149  -0.407  -0.300  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.409   1.681  -1.653  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.347   1.741  -0.107  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.181   3.306  -0.719  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.195   2.282   1.958  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.844   3.642   1.024  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.289   4.930   1.697  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.051   1.724   1.431  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.968   3.799   0.453  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.135   3.006  -1.142  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.555   2.666   1.262  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.180   0.231   2.188  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.237  -0.810   2.926  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.292  -1.910   2.303  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   20   31
CONECT    7    8    8   15
CONECT    8    9   32
CONECT    9   10   11   11
CONECT   10   33
CONECT   11   12   14
CONECT   12   13
CONECT   13   34   35   36
CONECT   14   15   15   37
CONECT   15   16
CONECT   16   17   38   39
CONECT   17   18   20   40
CONECT   18   19   41   42
CONECT   19   43
CONECT   20   21   44
CONECT   21   22   45   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26
CONECT   26   50
END

HMDB0301739
     RDKit          3D
Cyclolariciresinol
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.2501   -1.5857   -2.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -1.6692   -1.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266   -1.1591   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.5605   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -0.0425    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.5714   -0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7960   -0.4131   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.7595   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -2.6362    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -3.9965    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -2.1324   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -2.9804    0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3643   -2.5613   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236   -0.7879   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.0921   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461    1.5156   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    2.4544   -0.0037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9177    3.0821    1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0382    3.9774    1.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    1.8408    0.3312 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1013    2.8259   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.3258    0.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -0.1409    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205   -0.7426    1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.2402    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.8394    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -2.1368   -3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -1.9625   -3.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3084   -0.5350   -3.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   -0.4882   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.8152   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -2.1115   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5792   -4.4271    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -1.7965   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7699   -2.2164    0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9910   -3.4593   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.4075   -0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    1.6807   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    1.7414   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    3.3056   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    2.2816    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8441    3.6423    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    4.9298    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    1.7236    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    3.7993    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1346    3.0060   -1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    2.6663    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.2310    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.8097    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916   -1.9104    2.3027 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 20  6  1  0
 15  7  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  6
  8 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol	ChEBI
(+)-Cyclolariciresinol	PhytoBank
(+)-Isolariciresinol	PhytoBank
Cyclolariciresinol	PhytoBank
alpha-Conidendryl alcohol	PhytoBank
α-Conidendryl alcohol	PhytoBank

Chemical Formula

C₂₀H₂₄O₆

Average Molecular Weight

360.401

Monoisotopic Molecular Weight

360.1572885

IUPAC Name

(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

Traditional Name

(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C2[C@@H]([C@@H](CO)[C@H](CO)CC2=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1

InChI Key

OGFXBIXJCWAUCH-KPHUOKFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9p-dihydroxyaryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton carrying a hydroxyl group at the 9- and the 9'- position.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

9,9p-dihydroxyaryltetralin lignans

Direct Parent

9,9p-dihydroxyaryltetralin lignans

Alternative Parents

Substituents

9,9p-dihydroxyaryltetralin lignan
Methoxyphenol
Tetralin
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

polyphenol (CHEBI:69542 )
primary alcohol (CHEBI:69542 )
monomethoxybenzene (CHEBI:69542 )
lignan (CHEBI:69542 )

Ontology

Not Available

Exogenous (HMDB: HMDB0301739)

Food

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.79	ALOGPS
logP	1.78	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.87 m³·mol⁻¹	ChemAxon
Polarizability	38.1 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	185.482	32859911
AllCCS	[M+H-H2O]+	182.523	32859911
AllCCS	[M+Na]+	189.001	32859911
AllCCS	[M+NH4]+	188.217	32859911
AllCCS	[M-H]-	188.143	32859911
AllCCS	[M+Na-2H]-	188.281	32859911
AllCCS	[M+HCOO]-	188.577	32859911
DeepCCS	[M+H]+	187.212	30932474
DeepCCS	[M-H]-	184.816	30932474
DeepCCS	[M-2H]-	217.928	30932474
DeepCCS	[M+Na]+	193.124	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 - Cyclolariciresinol 10V, Positive-QTOF	splash10-01ox-0009000000-c62347f7d23f139500b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 20V, Positive-QTOF	splash10-01r6-0029000000-2e701260ff02204a6db4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 40V, Positive-QTOF	splash10-046r-1296000000-2462184e5f2381cc8003	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 10V, Negative-QTOF	splash10-0a4i-0009000000-f73a7a954d179ba82441	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 20V, Negative-QTOF	splash10-08i3-0019000000-549e39425b6f669403a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 40V, Negative-QTOF	splash10-03di-0049000000-a00f15bc0e90788a9ef8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 10V, Negative-QTOF	splash10-0a4i-0009000000-f2b72c239d8ad9f0868e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 20V, Negative-QTOF	splash10-08i1-0029000000-1fd70a6bd2e6aaef22c4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 40V, Negative-QTOF	splash10-0bvi-0039000000-fb105fedab647c96f590	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 10V, Positive-QTOF	splash10-002f-0009000000-90ecf9cf4ec9788affbb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 20V, Positive-QTOF	splash10-004l-0019000000-9e373060a35df37cf5f1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolariciresinol 40V, Positive-QTOF	splash10-01r6-0149000000-0f7bca44b9b554426eb0	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

FDB000328

KNApSAcK ID

C00007204

Chemspider ID

141054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69542

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1486321

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cyclolariciresinol (HMDB0301739)

MOL for HMDB0301739 (Cyclolariciresinol)

3D MOL for HMDB0301739 (Cyclolariciresinol)

3D SDF for HMDB0301739 (Cyclolariciresinol)

3D-SDF for HMDB0301739 (Cyclolariciresinol)

PDB for HMDB0301739 (Cyclolariciresinol)

3D PDB for HMDB0301739 (Cyclolariciresinol)

SMILES for HMDB0301739 (Cyclolariciresinol)

INCHI for HMDB0301739 (Cyclolariciresinol)

Structure for HMDB0301739 (Cyclolariciresinol)

3D Structure for HMDB0301739 (Cyclolariciresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra