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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:50:35 UTC

Update Date

2021-09-26 22:50:43 UTC

HMDB ID

HMDB0243589

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran

Description

2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 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


  Mrv1652309102122502D          

 29 31  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    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
    0.7145    2.0625    0.0000 O   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0243589
     RDKit          3D
2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2387    1.8182   -2.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.3649   -1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.5847   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.2557   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.5282    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.9059   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.9729   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.8059   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.3591   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.1515   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.4280    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.2449    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -0.5181    2.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.0037    3.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.2289    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.4265    0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    1.6557    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.5195   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.9975   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.2962   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.3227   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.1220   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.9672    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.6397    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936   -1.0578    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -1.8576    3.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156    0.1380    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    0.4906    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    1.6757    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    2.6374   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.9705   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256    2.2083   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.6033   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.3626    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -2.9711   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -1.7005   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.4782   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -2.0946   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.1684   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.7965    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -0.2035    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.8745    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -1.2088    4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    2.3164    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    2.1448    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    1.5537    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    2.1998   -3.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.4361   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    1.2962   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.5307   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.5872    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.3548    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -2.0834    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -2.8396    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501    1.5123    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    2.5117    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908    2.0094    1.1108 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  9 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 22  6  1  0
 21 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END


  Mrv1652309102122502D          

 29 31  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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
    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
    0.7145    2.0625    0.0000 O   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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -2.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022   -5.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -5.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4817   -6.0167    0.0000 C   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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243589

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C1CCC(O1)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3

> <INCHI_KEY>
YCCPYTPBHUIHGW-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12179683071259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-bis(3,4,5-trimethoxyphenyl)oxolane

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.152799682333333

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8847728260029153

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
107.89829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-bis(3,4,5-trimethoxyphenyl)oxolane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243589
     RDKit          3D
2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2387    1.8182   -2.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.3649   -1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.5847   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.2557   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.5282    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.9059   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.9729   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.8059   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.3591   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.1515   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.4280    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.2449    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -0.5181    2.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.0037    3.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.2289    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.4265    0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    1.6557    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.5195   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.9975   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.2962   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.3227   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.1220   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.9672    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.6397    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936   -1.0578    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -1.8576    3.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156    0.1380    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    0.4906    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    1.6757    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    2.6374   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.9705   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256    2.2083   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.6033   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.3626    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -2.9711   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -1.7005   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.4782   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -2.0946   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.1684   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.7965    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -0.2035    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.8745    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -1.2088    4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    2.3164    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    2.1448    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    1.5537    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    2.1998   -3.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.4361   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    1.2962   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.5307   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.5872    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.3548    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -2.0834    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -2.8396    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501    1.5123    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    2.5117    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908    2.0094    1.1108 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  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  9 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 22  6  1  0
 21 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.088  -3.215   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.310  -6.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.936  -5.443   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.057  -9.663   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.431 -11.070   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.006  -9.985   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.899 -11.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26                                                            
CONECT   28   20   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0243589
HETATM    1  C1  UNL     1      -4.239   1.818  -2.780  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.922   1.365  -1.629  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.236   0.585  -0.716  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.912   0.256  -0.925  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.267  -0.528   0.018  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.857  -0.906  -0.160  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.760  -1.973  -1.255  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.691  -1.806  -1.658  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.929  -0.359  -1.390  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.318  -0.152  -0.845  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.615  -0.428   0.474  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.884  -0.245   0.997  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.200  -0.518   2.321  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.160  -1.004   3.151  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.858   0.229   0.148  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.153   0.426   0.640  1.00  0.00           O  
HETATM   17  C14 UNL     1       6.550   1.656   1.199  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.629   0.519  -1.160  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.594   0.997  -2.033  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.362   1.296  -3.373  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.345   0.323  -1.644  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.036   0.122  -0.555  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.949  -0.967   1.144  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.277  -0.640   1.358  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.994  -1.058   2.469  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.311  -1.858   3.416  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.916   0.138   0.422  1.00  0.00           C  
HETATM   28  O7  UNL     1      -6.245   0.491   0.594  1.00  0.00           O  
HETATM   29  C22 UNL     1      -6.556   1.676   1.283  1.00  0.00           C  
HETATM   30  H1  UNL     1      -3.524   2.637  -2.541  1.00  0.00           H  
HETATM   31  H2  UNL     1      -3.750   0.971  -3.304  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.026   2.208  -3.489  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.372   0.603  -1.817  1.00  0.00           H  
HETATM   34  H5  UNL     1      -0.445  -1.363   0.746  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.975  -2.971  -0.831  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.442  -1.701  -2.082  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.275  -2.478  -0.974  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.862  -2.095  -2.711  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.910   0.168  -2.383  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.861  -0.796   1.138  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.382  -0.204   3.180  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.713  -1.874   2.649  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.510  -1.209   4.179  1.00  0.00           H  
HETATM   44  H15 UNL     1       5.642   2.316   1.270  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.296   2.145   0.516  1.00  0.00           H  
HETATM   46  H17 UNL     1       7.041   1.554   2.177  1.00  0.00           H  
HETATM   47  H18 UNL     1       4.781   2.200  -3.561  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.774   0.436  -3.810  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.313   1.296  -3.959  1.00  0.00           H  
HETATM   50  H21 UNL     1       3.085   0.531  -2.671  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.424  -1.587   1.881  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.412  -1.355   3.791  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.954  -2.083   4.299  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.022  -2.840   2.990  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.450   1.512   2.379  1.00  0.00           H  
HETATM   56  H27 UNL     1      -5.871   2.512   1.024  1.00  0.00           H  
HETATM   57  H28 UNL     1      -7.591   2.009   1.111  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6   23   23
CONECT    6    7   22   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   22   39
CONECT   10   11   11   21
CONECT   11   12   40
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   41   42   43
CONECT   15   16   18
CONECT   16   17
CONECT   17   44   45   46
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   47   48   49
CONECT   21   50
CONECT   23   24   51
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   52   53   54
CONECT   27   28
CONECT   28   29
CONECT   29   55   56   57
END

HMDB0243589
     RDKit          3D
2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
 57 59  0  0  0  0  0  0  0  0999 V2000
   -4.2387    1.8182   -2.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.3649   -1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.5847   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.2557   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -0.5282    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.9059   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.9729   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -1.8059   -1.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293   -0.3591   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.1515   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.4280    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -0.2449    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -0.5181    2.3211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.0037    3.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    0.2289    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.4265    0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    1.6557    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6291    0.5195   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.9975   -2.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    1.2962   -3.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    0.3227   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0363    0.1220   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -0.9672    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771   -0.6397    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9936   -1.0578    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -1.8576    3.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9156    0.1380    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    0.4906    0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    1.6757    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5238    2.6374   -2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    0.9705   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256    2.2083   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.6033   -1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -1.3626    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755   -2.9711   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -1.7005   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.4782   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8618   -2.0946   -2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.1684   -2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.7965    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -0.2035    3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -1.8745    2.6489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097   -1.2088    4.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    2.3164    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    2.1448    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0413    1.5537    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806    2.1998   -3.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740    0.4361   -3.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3133    1.2962   -3.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.5307   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -1.5872    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4119   -1.3548    3.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -2.0834    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -2.8396    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501    1.5123    2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711    2.5117    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5908    2.0094    1.1108 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  2  0
 11 12  1  0
 12 13  1  0
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 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
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  9 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 22  6  1  0
 21 10  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
 29 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Molecular Weight

404.459

Monoisotopic Molecular Weight

404.183503242

IUPAC Name

2,5-bis(3,4,5-trimethoxyphenyl)oxolane

Traditional Name

2,5-bis(3,4,5-trimethoxyphenyl)oxolane

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1CCC(O1)C1=CC(OC)=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C22H28O7/c1-23-17-9-13(10-18(24-2)21(17)27-5)15-7-8-16(29-15)14-11-19(25-3)22(28-6)20(12-14)26-4/h9-12,15-16H,7-8H2,1-6H3

InChI Key

YCCPYTPBHUIHGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Oxolane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.38	ALOGPS
logP	3.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.9 m³·mol⁻¹	ChemAxon
Polarizability	44.12 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
DeepCCS	[M+H]+	199.113	30932474
DeepCCS	[M-H]-	196.755	30932474
DeepCCS	[M-2H]-	230.812	30932474
DeepCCS	[M+Na]+	206.053	30932474
AllCCS	[M+H]+	199.0	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.2	32859911
AllCCS	[M-H]-	203.2	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	205.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran	COC1=CC(=CC(OC)=C1OC)C1CCC(O1)C1=CC(OC)=C(OC)C(OC)=C1	4425.5	Standard polar	33892256
2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran	COC1=CC(=CC(OC)=C1OC)C1CCC(O1)C1=CC(OC)=C(OC)C(OC)=C1	3021.7	Standard non polar	33892256
2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran	COC1=CC(=CC(OC)=C1OC)C1CCC(O1)C1=CC(OC)=C(OC)C(OC)=C1	3129.0	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 - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a59-1963000000-9ae1e7e1283791d85cb4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 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 - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 10V, Positive-QTOF	splash10-0a4i-0000900000-d6ee91008bfbd83d6671	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 20V, Positive-QTOF	splash10-0a4i-0034900000-42f38dbe78ae41810c05	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 40V, Positive-QTOF	splash10-0gb9-0049000000-e72247d0ca31e7256ada	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 10V, Negative-QTOF	splash10-0udi-0001900000-30d6b8471201763286f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 20V, Negative-QTOF	splash10-059l-0019100000-65d29fcf23f19d36c137	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran 40V, Negative-QTOF	splash10-0wmi-2039300000-11ef8922b46362303c0c	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

8584366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10408929

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 2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran (HMDB0243589)

MOL for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

3D MOL for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

3D SDF for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

3D-SDF for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

PDB for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

3D PDB for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

SMILES for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

INCHI for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

Structure for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

3D Structure for HMDB0243589 (2,5-Bis(3,4,5-trimethoxyphenyl)tetrahydrofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra