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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:41:04 UTC

Update Date

2022-11-23 21:48:33 UTC

HMDB ID

HMDB0249191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bicyclol

Description

Bicyclol belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review a significant number of articles have been published on Bicyclol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bicyclol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bicyclol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112105412D          

 28 31  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.7299    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
M  END

HMDB0249191
     RDKit          3D
bicyclol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.5400    4.1383   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.7969   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.7560   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.0057    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.3907    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.0199   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -1.2905    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -1.5530   -0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346   -0.6138   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -2.2668    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.9527    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.6262    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.2873    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.2892   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -0.6378   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.5858   -3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0271   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.3540    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.6709    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.6610   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.3614    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.0409    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.1211    2.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.8204    3.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.6360    2.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -3.1141    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -4.1947    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -3.6329    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    4.5998   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.1939   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    4.7314    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.8291   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.2446   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.9659    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343    0.2816    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -1.5595   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    0.1919   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5350   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    0.0233   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.3571   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.9752   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -0.3285   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    1.8946    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.3749    4.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -4.9744    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -4.6004    1.8616 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 12  5  1  0
 22 13  1  0
 28 10  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
M  END

  Mrv1652309112105412D          

 28 31  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -2.7299    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249191

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC(OC)=C2OCOC2=C1C1=C2OCOC2=C(OC)C=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3

> <INCHI_KEY>
KXMTXZACPVCDMH-UHFFFAOYSA-N

> <FORMULA>
C19H18O9

> <MOLECULAR_WEIGHT>
390.344

> <EXACT_MASS>
390.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17753974474582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.7877227786666663

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028172113323581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7864775176322647

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
94.49560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249191
     RDKit          3D
bicyclol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.5400    4.1383   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.7969   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.7560   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.0057    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.3907    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.0199   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -1.2905    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -1.5530   -0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346   -0.6138   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -2.2668    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.9527    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.6262    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.2873    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.2892   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -0.6378   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.5858   -3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0271   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.3540    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.6709    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.6610   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.3614    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.0409    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.1211    2.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.8204    3.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.6360    2.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -3.1141    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -4.1947    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -3.6329    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    4.5998   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.1939   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    4.7314    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.8291   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.2446   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.9659    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343    0.2816    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -1.5595   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    0.1919   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5350   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    0.0233   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.3571   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.9752   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -0.3285   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    1.8946    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.3749    4.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -4.9744    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -4.6004    1.8616 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 12  5  1  0
 22 13  1  0
 28 10  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.906  -2.016   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.465   2.016   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.465  -2.604   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.370  -3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.465  -5.096   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   16                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23   13   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   12                                                       
CONECT   26    5   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    4                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0249191
HETATM    1  C1  UNL     1      -1.540   4.138  -0.438  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.970   2.797  -0.304  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.093   1.756  -0.070  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.129   2.006   0.027  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.543   0.391   0.064  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.873   0.020  -0.029  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.294  -1.291   0.102  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.640  -1.553  -0.007  1.00  0.00           O  
HETATM    9  C6  UNL     1      -5.635  -0.614  -0.240  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.350  -2.267   0.334  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.011  -1.953   0.436  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.626  -0.626   0.299  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.779  -0.287   0.405  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.556  -0.289  -0.728  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.936  -0.638  -2.025  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.877  -0.586  -3.055  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.910   0.027  -0.693  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.510   0.354   0.497  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.863   0.671   0.537  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.631   0.661  -0.633  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.749   0.361   1.641  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.384   0.041   1.594  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.847   0.121   2.873  1.00  0.00           O  
HETATM   24  C18 UNL     1       1.792   0.820   3.658  1.00  0.00           C  
HETATM   25  O7  UNL     1       3.020   0.636   2.976  1.00  0.00           O  
HETATM   26  O8  UNL     1      -0.289  -3.114   0.669  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.196  -4.195   0.834  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.456  -3.633   0.506  1.00  0.00           O  
HETATM   29  H1  UNL     1      -2.097   4.600  -1.281  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.435   4.194  -0.595  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.763   4.731   0.476  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.577   0.829  -0.213  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.717  -0.245  -1.262  1.00  0.00           H  
HETATM   34  H6  UNL     1      -6.646  -0.966   0.104  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.434   0.282   0.420  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.354  -1.559  -2.010  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.205   0.192  -2.251  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.369  -0.535  -3.897  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.516   0.023  -1.590  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.142   1.357  -1.361  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.657   0.975  -0.381  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.696  -0.328  -1.122  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.536   1.895   3.772  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.858   0.375   4.678  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.943  -4.974   0.108  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.189  -4.600   1.862  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   12
CONECT    6    7   32
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   33   34   35
CONECT   10   11   28
CONECT   11   12   12   26
CONECT   12   13
CONECT   13   14   14   22
CONECT   14   15   17
CONECT   15   16   36   37
CONECT   16   38
CONECT   17   18   18   39
CONECT   18   19   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   21   22   22   25
CONECT   22   23
CONECT   23   24
CONECT   24   25   43   44
CONECT   26   27
CONECT   27   28   45   46
END

HMDB0249191
     RDKit          3D
bicyclol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -1.5400    4.1383   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    2.7969   -0.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    1.7560   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    2.0057    0.0273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5434    0.3907    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733    0.0199   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944   -1.2905    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -1.5530   -0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6346   -0.6138   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -2.2668    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.9527    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -0.6262    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -0.2873    0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.2892   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -0.6378   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.5858   -3.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.0271   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.3540    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.6709    0.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    0.6610   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487    0.3614    1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    0.0409    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.1211    2.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.8204    3.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    0.6360    2.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -3.1141    0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961   -4.1947    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -3.6329    0.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    4.5998   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    4.1939   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    4.7314    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5771    0.8291   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7170   -0.2446   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6457   -0.9659    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4343    0.2816    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3544   -1.5595   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046    0.1919   -2.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5350   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    0.0233   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    1.3571   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    0.9752   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -0.3285   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    1.8946    3.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582    0.3749    4.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9433   -4.9744    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -4.6004    1.8616 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  1  0
 12  5  1  0
 22 13  1  0
 28 10  1  0
 25 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 27 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylic acid	HMDB
4,4'-Bi-(1,3-benzodioxole)-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester	HMDB
6-Methoxycarbonyl-6'-hydroxymethyl-2,3,2',3'-bis(methylenedioxy)-4,4'-dimethoxybiphenyl	HMDB

Chemical Formula

C₁₉H₁₈O₉

Average Molecular Weight

390.344

Monoisotopic Molecular Weight

390.09508216

IUPAC Name

methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylate

Traditional Name

methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(OC)=C2OCOC2=C1C1=C2OCOC2=C(OC)C=C1CO

InChI Identifier

InChI=1S/C19H18O9/c1-22-11-4-9(6-20)13(17-15(11)25-7-27-17)14-10(19(21)24-3)5-12(23-2)16-18(14)28-8-26-16/h4-5,20H,6-8H2,1-3H3

InChI Key

KXMTXZACPVCDMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Gallic acid or derivatives
M-methoxybenzoic acid or derivatives
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Methyl ester
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Ether
Aromatic alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	1.55	ALOGPS
logP	1.79	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.5 m³·mol⁻¹	ChemAxon
Polarizability	38.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.089	30932474
DeepCCS	[M-H]-	179.731	30932474
DeepCCS	[M-2H]-	213.903	30932474
DeepCCS	[M+Na]+	189.13	30932474
AllCCS	[M+H]+	187.7	32859911
AllCCS	[M+H-H2O]+	184.9	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	191.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
bicyclol	COC(=O)C1=CC(OC)=C2OCOC2=C1C1=C2OCOC2=C(OC)C=C1CO	4357.5	Standard polar	33892256
bicyclol	COC(=O)C1=CC(OC)=C2OCOC2=C1C1=C2OCOC2=C(OC)C=C1CO	3012.4	Standard non polar	33892256
bicyclol	COC(=O)C1=CC(OC)=C2OCOC2=C1C1=C2OCOC2=C(OC)C=C1CO	3128.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclol GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-0019000000-eb0be1bc1b5c19b46786	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bicyclol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclol 10V, Positive-QTOF	splash10-0006-0009000000-d89e08b273a017d99f0f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclol 20V, Positive-QTOF	splash10-0006-0009000000-916e108a84e0679eb9d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclol 40V, Positive-QTOF	splash10-0gwk-0009000000-e74a5ead18d30c4b83ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclol 10V, Negative-QTOF	splash10-000i-0009000000-bfb69062fd31557fb6a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclol 20V, Negative-QTOF	splash10-0551-0019000000-56e2b9e884ad165a300e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bicyclol 40V, Negative-QTOF	splash10-0zia-0009000000-2b0812c7b7559efb676c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7997503

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9821754

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Bicyclol (HMDB0249191)

MOL for HMDB0249191 (Bicyclol)

3D MOL for HMDB0249191 (Bicyclol)

3D SDF for HMDB0249191 (Bicyclol)

3D-SDF for HMDB0249191 (Bicyclol)

PDB for HMDB0249191 (Bicyclol)

3D PDB for HMDB0249191 (Bicyclol)

SMILES for HMDB0249191 (Bicyclol)

INCHI for HMDB0249191 (Bicyclol)

Structure for HMDB0249191 (Bicyclol)

3D Structure for HMDB0249191 (Bicyclol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra