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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:48 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030749

Secondary Accession Numbers

HMDB30749

Metabolite Identification

Common Name

Heterotropan

Description

Heterotropan belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. Heterotropan has been detected, but not quantified in, herbs and spices and root vegetables. This could make heterotropan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Heterotropan.

Structure

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


  Mrv0541 02011303272D          

 30 32  0  0  0  0            999 V2000
   -6.1286   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -8.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -8.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8590   -6.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575   -9.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575  -10.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286  -10.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141  -10.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -9.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768  -10.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623  -10.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 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
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0030749
     RDKit          3D
Heterotropan
 62 64  0  0  0  0  0  0  0  0999 V2000
    4.1764    3.3806    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.1920    1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    1.3224    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.5758   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    0.7124   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    1.0134   -2.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    2.1285   -3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.4658   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.3188   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -2.6902   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -3.8122   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.5776   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -3.0781   -3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.0847   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.4191   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -1.0790    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.4495    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.1726    2.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -2.5824    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    0.9297    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    1.5524    2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    2.9663    2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    1.6445    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.9541   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.7600   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    3.1679   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.7077    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.1695    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.0716    2.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.1896    3.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    3.8260    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    4.0707    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    3.1566    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.4826   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    3.0324   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    1.8771   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    2.2519   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.4665   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.7489    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -4.7257   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -3.9805   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -3.5904   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -3.0842   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.5220   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -2.8320   -3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -4.1407   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -0.6122   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.1440    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -2.9458    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -3.0747    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.8191    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    3.2173    3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117    3.3341    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    3.4433    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    2.7297    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.5151   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.5801   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    3.5247   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -1.5860    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.2265    3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.1605    4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.1527    3.0615 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
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 14  9  1  0
 24 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END


  Mrv0541 02011303272D          

 30 32  0  0  0  0            999 V2000
   -6.1286   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8430   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -8.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -8.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -7.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -9.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -8.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2830   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8590   -6.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575   -9.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5575  -10.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286  -10.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4141  -10.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -9.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -9.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768  -10.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623  -10.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
 11 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
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
  8 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030749

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3

> <INCHI_KEY>
WCERJEZPIONOJU-UHFFFAOYSA-N

> <FORMULA>
C24H32O6

> <MOLECULAR_WEIGHT>
416.5073

> <EXACT_MASS>
416.219888756

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.32896039125171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.247931396666665

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.088324181004853

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
115.56759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030749
     RDKit          3D
Heterotropan
 62 64  0  0  0  0  0  0  0  0999 V2000
    4.1764    3.3806    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.1920    1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    1.3224    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.5758   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    0.7124   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    1.0134   -2.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    2.1285   -3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.4658   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.3188   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -2.6902   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -3.8122   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.5776   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -3.0781   -3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.0847   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.4191   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -1.0790    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.4495    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.1726    2.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -2.5824    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    0.9297    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    1.5524    2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    2.9663    2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    1.6445    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.9541   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.7600   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    3.1679   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.7077    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.1695    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.0716    2.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.1896    3.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    3.8260    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    4.0707    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    3.1566    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.4826   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    3.0324   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    1.8771   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    2.2519   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.4665   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.7489    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -4.7257   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -3.9805   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -3.5904   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -3.0842   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.5220   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -2.8320   -3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -4.1407   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -0.6122   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.1440    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -2.9458    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -3.0747    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.8191    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    3.2173    3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117    3.3341    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    3.4433    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    2.7297    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.5151   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.5801   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    3.5247   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -1.5860    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.2265    3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.1605    4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.1527    3.0615 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
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
  8 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 14  9  1  0
 24 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 19 49  1  0
 19 50  1  0
 19 51  1  0
 22 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0     -11.440 -14.300   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.774 -15.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.774 -16.610   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.440 -17.380   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.106 -16.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.106 -15.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.773 -14.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.233 -12.760   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.773 -12.760   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.233 -14.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.144 -15.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.810 -14.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.144 -16.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.810 -17.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.476 -16.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.476 -15.389   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.862 -11.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.144 -11.671   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.440 -12.760   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -12.803 -12.044   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -14.107 -17.380   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -14.107 -18.920   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -11.440 -18.920   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.106 -19.690   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.810 -13.079   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.476 -12.309   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.143 -17.699   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.809 -16.929   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.810 -19.239   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.476 -20.009   0.000  0.00  0.00           C+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    9   10                                                  
CONECT    8    9   10   18                                                  
CONECT    9    7    8   17                                                  
CONECT   10    7    8   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   16   25                                                  
CONECT   13   11   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   12                                                       
CONECT   17    9                                                            
CONECT   18    8                                                            
CONECT   19    1   20                                                       
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21                                                            
CONECT   23    4   24                                                       
CONECT   24   23                                                            
CONECT   25   12   26                                                       
CONECT   26   25                                                            
CONECT   27   15   28                                                       
CONECT   28   27                                                            
CONECT   29   14   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0030749
HETATM    1  C1  UNL     1       4.176   3.381   1.072  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.663   2.192   1.663  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.912   1.322   0.910  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.634   1.576  -0.438  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.886   0.712  -1.192  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.646   1.013  -2.515  1.00  0.00           O  
HETATM    7  C5  UNL     1       2.081   2.128  -3.221  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.368  -0.466  -0.634  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.583  -1.319  -1.496  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.261  -2.690  -0.961  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.121  -3.812  -1.511  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.064  -2.578  -1.713  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.979  -3.078  -3.142  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.912  -1.085  -1.605  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.584  -0.419  -0.505  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.154  -1.079   0.560  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.785  -0.449   1.614  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.348  -1.173   2.670  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.241  -2.582   2.609  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.846   0.930   1.597  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.487   1.552   2.671  1.00  0.00           O  
HETATM   22  C18 UNL     1      -3.605   2.966   2.749  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.295   1.645   0.563  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.667   0.954  -0.482  1.00  0.00           C  
HETATM   25  O5  UNL     1      -1.145   1.760  -1.479  1.00  0.00           O  
HETATM   26  C21 UNL     1      -1.218   3.168  -1.478  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.645  -0.708   0.688  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.409   0.170   1.466  1.00  0.00           C  
HETATM   29  O6  UNL     1       2.689  -0.072   2.799  1.00  0.00           O  
HETATM   30  C24 UNL     1       2.260  -1.190   3.525  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.908   3.826   1.778  1.00  0.00           H  
HETATM   32  H2  UNL     1       3.362   4.071   0.781  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.732   3.157   0.132  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.030   2.483  -0.881  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.147   3.032  -2.617  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.093   1.877  -3.638  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.437   2.252  -4.124  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.031  -1.467  -2.526  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.137  -2.749   0.129  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.503  -4.726  -1.480  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.940  -3.980  -0.753  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.582  -3.590  -2.471  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.845  -3.084  -1.173  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.752  -2.522  -3.730  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.011  -2.832  -3.623  1.00  0.00           H  
HETATM   46  H16 UNL     1      -1.237  -4.141  -3.230  1.00  0.00           H  
HETATM   47  H17 UNL     1      -1.144  -0.612  -2.580  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.114  -2.144   0.581  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.676  -2.946   1.650  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.682  -3.075   3.497  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.143  -2.819   2.514  1.00  0.00           H  
HETATM   52  H22 UNL     1      -3.944   3.217   3.780  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.412   3.334   2.071  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.642   3.443   2.562  1.00  0.00           H  
HETATM   55  H25 UNL     1      -2.357   2.730   0.573  1.00  0.00           H  
HETATM   56  H26 UNL     1      -2.273   3.515  -1.577  1.00  0.00           H  
HETATM   57  H27 UNL     1      -0.847   3.580  -0.519  1.00  0.00           H  
HETATM   58  H28 UNL     1      -0.609   3.525  -2.347  1.00  0.00           H  
HETATM   59  H29 UNL     1       1.288  -1.586   1.193  1.00  0.00           H  
HETATM   60  H30 UNL     1       1.164  -1.227   3.665  1.00  0.00           H  
HETATM   61  H31 UNL     1       2.755  -1.161   4.519  1.00  0.00           H  
HETATM   62  H32 UNL     1       2.577  -2.153   3.062  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   34
CONECT    5    6    8    8
CONECT    6    7
CONECT    7   35   36   37
CONECT    8    9   27
CONECT    9   10   14   38
CONECT   10   11   12   39
CONECT   11   40   41   42
CONECT   12   13   14   43
CONECT   13   44   45   46
CONECT   14   15   47
CONECT   15   16   16   24
CONECT   16   17   48
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   49   50   51
CONECT   20   21   23
CONECT   21   22
CONECT   22   52   53   54
CONECT   23   24   24   55
CONECT   24   25
CONECT   25   26
CONECT   26   56   57   58
CONECT   27   28   28   59
CONECT   28   29
CONECT   29   30
CONECT   30   60   61   62
END

HMDB0030749
     RDKit          3D
Heterotropan
 62 64  0  0  0  0  0  0  0  0999 V2000
    4.1764    3.3806    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.1920    1.6632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    1.3224    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    1.5758   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863    0.7124   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    1.0134   -2.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    2.1285   -3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.4658   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.3188   -1.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607   -2.6902   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -3.8122   -1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -2.5776   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -3.0781   -3.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -1.0847   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -0.4191   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -1.0790    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.4495    1.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -1.1726    2.6699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410   -2.5824    2.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8460    0.9297    1.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    1.5524    2.6709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    2.9663    2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    1.6445    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.9541   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.7600   -1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    3.1679   -1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.7077    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.1695    1.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -0.0716    2.7988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.1896    3.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9080    3.8260    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    4.0707    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    3.1566    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    2.4826   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468    3.0324   -2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    1.8771   -3.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367    2.2519   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.4665   -2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -2.7489    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -4.7257   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   -3.9805   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818   -3.5904   -2.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446   -3.0842   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7516   -2.5220   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -2.8320   -3.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -4.1407   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -0.6122   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.1440    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -2.9458    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6824   -3.0747    3.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428   -2.8191    2.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    3.2173    3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4117    3.3341    2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    3.4433    2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569    2.7297    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729    3.5151   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8470    3.5801   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    3.5247   -2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -1.5860    1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -1.2265    3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.1605    4.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -2.1527    3.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1alpha,2beta,3beta,4alpha)-Isomer OF magnosalin	MeSH
Heterotropan	MeSH
Magnosalin	MeSH

Chemical Formula

C₂₄H₃₂O₆

Average Molecular Weight

416.5073

Monoisotopic Molecular Weight

416.219888756

IUPAC Name

1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene

Traditional Name

1-[2,3-dimethyl-4-(2,4,5-trimethoxyphenyl)cyclobutyl]-2,4,5-trimethoxybenzene

CAS Registry Number

70280-35-2

SMILES

COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC

InChI Identifier

InChI=1S/C24H32O6/c1-13-14(2)24(16-10-20(28-6)22(30-8)12-18(16)26-4)23(13)15-9-19(27-5)21(29-7)11-17(15)25-3/h9-14,23-24H,1-8H3

InChI Key

WCERJEZPIONOJU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Cyclobutane lignans

Sub Class

Not Available

Direct Parent

Cyclobutane lignans

Alternative Parents

Substituents

Cyclobutane lignan skeleton
Dibenzylbutane lignan skeleton
Stilbene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030749)

Herbs and Spices (FooDB: FOOD00866)

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
Water Solubility	0.0017 g/L	ALOGPS
logP	4.34	ALOGPS
logP	4.25	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.57 m³·mol⁻¹	ChemAxon
Polarizability	46.33 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	197.548	31661259
DarkChem	[M-H]-	195.798	31661259
DeepCCS	[M+H]+	197.372	30932474
DeepCCS	[M-H]-	195.014	30932474
DeepCCS	[M-2H]-	229.01	30932474
DeepCCS	[M+Na]+	204.239	30932474
AllCCS	[M+H]+	201.3	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.7	32859911
AllCCS	[M+Na]+	204.4	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	210.6	32859911
AllCCS	[M+HCOO]-	211.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heterotropan	COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC	4251.5	Standard polar	33892256
Heterotropan	COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC	3071.4	Standard non polar	33892256
Heterotropan	COC1=CC(OC)=C(C=C1OC)C1C(C)C(C)C1C1=CC(OC)=C(OC)C=C1OC	2912.0	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 - Heterotropan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ka9-1497300000-70602d95cc2c40197da8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heterotropan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 10V, Positive-QTOF	splash10-014i-0001900000-5160c9ccacc5bd360abe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 20V, Positive-QTOF	splash10-014i-1148900000-875424cba253110875ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 40V, Positive-QTOF	splash10-01w0-4159000000-8070a29db5ff4fefe5ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 10V, Negative-QTOF	splash10-014i-0001900000-61c21a2a533f2051dbfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 20V, Negative-QTOF	splash10-066r-0109300000-0ae29a670447c9b35cd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 40V, Negative-QTOF	splash10-0cdl-0119000000-44d9a4952ba249ad930d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 10V, Positive-QTOF	splash10-014i-0000900000-3a0512ab63f1ceb02863	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 20V, Positive-QTOF	splash10-014i-0921800000-c5c004ccd5ce2f8bd332	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 40V, Positive-QTOF	splash10-0zgi-0739200000-b9b7b0221b7c85dbcc81	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 10V, Negative-QTOF	splash10-014i-0000900000-9a890c6be382e03ff0e6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 20V, Negative-QTOF	splash10-014j-0019700000-125760d14b35628b5344	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heterotropan 40V, Negative-QTOF	splash10-01b9-1029100000-8c6b06c4411a392af392	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB018398

KNApSAcK ID

C00000633

Chemspider ID

112271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126324

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Heterotropan (HMDB0030749)

MOL for HMDB0030749 (Heterotropan)

3D MOL for HMDB0030749 (Heterotropan)

3D SDF for HMDB0030749 (Heterotropan)

3D-SDF for HMDB0030749 (Heterotropan)

PDB for HMDB0030749 (Heterotropan)

3D PDB for HMDB0030749 (Heterotropan)

SMILES for HMDB0030749 (Heterotropan)

INCHI for HMDB0030749 (Heterotropan)

Structure for HMDB0030749 (Heterotropan)

3D Structure for HMDB0030749 (Heterotropan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra