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Showing metabocard for (-)-lactol (HMDB0303945)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:52:43 UTC
Update Date2021-09-24 05:52:44 UTC
HMDB IDHMDB0303945
Secondary Accession NumbersNone
Metabolite Identification
Common Name(-)-lactol
Description(-)-lactol is a member of the class of compounds known as dibenzylbutyrolactols. Dibenzylbutyrolactols are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety (-)-lactol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (-)-lactol can be found in a number of food items such as corn salad, sugar apple, abalone, and giant butterbur, which makes (-)-lactol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303945 ((-)-lactol)

  Mrv1533004171502072D          

 26 28  0  0  0  0            999 V2000
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303945 ((-)-lactol)

HMDB0303945
     RDKit          3D
(-)-lactol
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.5579   -2.0853    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -1.1795    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -0.5280    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -0.7081   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -0.0473   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.2856   -2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    0.5955   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    2.0497   -2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    2.6833   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    1.7683   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    1.6511   -2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.4734   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.7017   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.9636    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.7694    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -2.0433    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.5432    2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.8151    3.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.7498    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.2494    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.5674    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.4774    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.8227   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.0037   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161    0.3498    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757    0.5762    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -2.8495    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -2.6107    3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -1.5557    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -1.4121    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.3447   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.2458   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    0.2709   -3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    2.3843   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    2.4088   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    2.1039   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    2.1712   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.5137   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.6273   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -0.6076   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -2.1635    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -2.6608    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -1.4369    3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.3807   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    0.4892    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    1.6236    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    0.1528   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    1.3752   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076    1.6928   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    1.2193    1.4559 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 12  7  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 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
Download

3D SDF for HMDB0303945 ((-)-lactol)

  Mrv1533004171502072D          

 26 28  0  0  0  0            999 V2000
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 14 22  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303945

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2COC(O)C2CC2=CC=C(O)C(OC)=C2)=CC=C1O

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

> <INCHI_KEY>
AQTZWMJGAOIWFV-UHFFFAOYSA-N

> <FORMULA>
C20H24O6

> <MOLECULAR_WEIGHT>
360.406

> <EXACT_MASS>
360.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.354101535079515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
3.015989980333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.551263901610293

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.954393998091925

> <JCHEM_PKA_STRONGEST_BASIC>
-4.038589430752787

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
96.862

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303945 ((-)-lactol)

HMDB0303945
     RDKit          3D
(-)-lactol
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.5579   -2.0853    2.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099   -1.1795    2.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -0.5280    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7381   -0.7081   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -0.0473   -1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.2856   -2.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088    0.5955   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349    2.0497   -2.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    2.6833   -1.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    1.7683   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    1.6511   -2.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    0.4734   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -0.7017   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.9636    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.7694    1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064   -2.0433    2.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750   -1.5432    2.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.8151    3.6791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -0.7498    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -0.2494    1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.5674    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.4774    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    0.8227   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.0037   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161    0.3498    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757    0.5762    1.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -2.8495    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -2.6107    3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -1.5557    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439   -1.4121    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.3447   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -0.2458   -3.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    0.2709   -3.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439    2.3843   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    2.4088   -3.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950    2.1039   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    2.1712   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.5137   -0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -1.6273   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -0.6076   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999   -2.1635    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -2.6608    3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -1.4369    3.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.3807   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038    0.4892    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327    1.6236    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    0.1528   -0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751    1.3752   -2.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6076    1.6928   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4340    1.2193    1.4559 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
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 12  7  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 21 44  1  0
 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
Download

PDB for HMDB0303945 ((-)-lactol)

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      10.470  -0.115   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.137  -0.885   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.572  -4.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.189   3.171   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.740   2.219   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.204   1.743   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.916  -0.317   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.137   2.195   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   14                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END
Download

3D PDB for HMDB0303945 ((-)-lactol)

COMPND    HMDB0303945
HETATM    1  C1  UNL     1      -2.558  -2.085   2.353  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.610  -1.180   2.092  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.676  -0.528   0.887  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.738  -0.708  -0.136  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.821  -0.047  -1.335  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.807  -0.286  -2.362  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.609   0.595  -2.304  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.835   2.050  -2.436  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.074   2.683  -1.646  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.955   1.768  -1.078  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.000   1.651  -2.002  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.144   0.473  -0.990  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.048  -0.702  -1.056  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.842  -0.964   0.160  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.296  -1.769   1.171  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.006  -2.043   2.319  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.275  -1.543   2.527  1.00  0.00           C  
HETATM   18  O4  UNL     1       3.993  -1.815   3.679  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.835  -0.750   1.552  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.091  -0.249   1.748  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.804   0.567   0.866  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.105  -0.477   0.389  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.862   0.823  -1.541  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.787   1.004  -0.540  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.716   0.350   0.663  1.00  0.00           C  
HETATM   26  O6  UNL     1      -5.676   0.576   1.625  1.00  0.00           O  
HETATM   27  H1  UNL     1      -2.506  -2.850   1.528  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.667  -2.611   3.305  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.593  -1.556   2.354  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.944  -1.412   0.102  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.416  -1.345  -2.296  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.312  -0.246  -3.346  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.075   0.271  -3.128  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.844   2.384  -2.106  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.632   2.409  -3.492  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.295   2.104  -0.100  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.791   2.171  -1.755  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.506   0.514  -0.114  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.428  -1.627  -1.240  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.683  -0.608  -1.965  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.300  -2.163   1.010  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.597  -2.661   3.101  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.920  -1.437   3.807  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.577   0.381  -0.206  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.904   0.489   0.993  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.533   1.624   1.071  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.560   0.153  -0.387  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.975   1.375  -2.485  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.608   1.693  -0.709  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.434   1.219   1.456  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   31   32
CONECT    7    8   12   33
CONECT    8    9   34   35
CONECT    9   10
CONECT   10   11   12   36
CONECT   11   37
CONECT   12   13   38
CONECT   13   14   39   40
CONECT   14   15   15   22
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   19
CONECT   18   43
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   44   45   46
CONECT   22   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   26
CONECT   26   50
END
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SMILES for HMDB0303945 ((-)-lactol)

COC1=CC(CC2COC(O)C2CC2=CC=C(O)C(OC)=C2)=CC=C1O
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INCHI for HMDB0303945 ((-)-lactol)

InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H24O6
Average Molecular Weight360.406
Monoisotopic Molecular Weight360.157288493
IUPAC Name3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol
Traditional Name3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-ol
CAS Registry NumberNot Available
SMILES
COC1=CC(CC2COC(O)C2CC2=CC=C(O)C(OC)=C2)=CC=C1O
InChI Identifier
InChI=1S/C20H24O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,20-23H,7-8,11H2,1-2H3
InChI KeyAQTZWMJGAOIWFV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassFuranoid lignans
Sub ClassTetrahydrofuran lignans
Direct ParentDibenzylbutyrolactols
Alternative Parents
Substituents
  • Dibenzylbutyrolactol
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Tetrahydrofuran
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030079
KNApSAcK IDNot Available
Chemspider ID8491934
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10316469
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available