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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:29 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032737

Secondary Accession Numbers

HMDB32737

Metabolite Identification

Common Name

2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane

Description

2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane, also known as 2,2-bis(4-glycidyloxyphenyl)propane, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane.

Structure

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


  Mrv0541 05061306402D          

 25 28  0  0  0  0            999 V2000
   -5.3033    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   11.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   13.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   11.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
M  END

HMDB0032737
     RDKit          3D
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.1686   -3.4083   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -2.1191    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.4862    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.4276    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -0.9364    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.2898    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.1126   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.5349   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    1.0107   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    1.6877   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487    3.0813   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230    2.1515    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.6055   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.2554   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.2007    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.0160    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.8910    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    0.6477    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.5582   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    1.2483   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    2.4040   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    2.1294   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    2.5367    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.5343   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.4631   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -3.9050   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -4.0366    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.2123   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9025    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -3.3280    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.6371    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.0721    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.0849    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076    0.2070    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.7522    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    1.1229   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851    3.6917   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    3.6837   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.4921   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -1.6150   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.2057    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    1.8274    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.1509   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    0.3346   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    3.3678   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714    1.0556   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170    2.8812   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.7983   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -2.3932   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 14  4  1  0
 25 15  1  0
 12 10  1  0
 23 21  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061306402D          

 25 28  0  0  0  0            999 V2000
   -5.3033    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9533    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   11.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   13.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    4.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   11.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   13.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 15  3  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 13  1  0  0  0  0
 24 19  1  0  0  0  0
 25 14  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032737

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

> <INCHI_KEY>
LCFVJGUPQDGYKZ-UHFFFAOYSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.4129

> <EXACT_MASS>
340.167459256

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.23231237955276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxymethyl)oxirane

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.019296764666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8076561745021844

> <JCHEM_POLAR_SURFACE_AREA>
43.52

> <JCHEM_REFRACTIVITY>
105.72910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bisphenol A diglycidyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032737
     RDKit          3D
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.1686   -3.4083   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -2.1191    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.4862    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.4276    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -0.9364    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.2898    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.1126   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.5349   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    1.0107   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    1.6877   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487    3.0813   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230    2.1515    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.6055   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.2554   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.2007    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.0160    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.8910    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    0.6477    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.5582   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    1.2483   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    2.4040   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    2.1294   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    2.5367    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.5343   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.4631   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -3.9050   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -4.0366    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.2123   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9025    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -3.3280    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.6371    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.0721    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.0849    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076    0.2070    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.7522    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    1.1229   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851    3.6917   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    3.6837   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.4921   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -1.6150   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.2057    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    1.8274    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.1509   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    0.3346   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    3.3678   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714    1.0556   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170    2.8812   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.7983   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -2.3932   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 14  4  1  0
 25 15  1  0
 12 10  1  0
 23 21  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.899  15.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.979  15.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.773  12.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.106  12.884   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.106  17.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.773  17.504   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.773  11.344   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.106  11.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.106  19.044   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.773  19.044   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.106   8.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.773  22.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.543  24.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.439  13.654   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.439  16.734   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.439  10.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.439  19.814   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.106   6.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.773  23.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.439  15.194   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.439   9.034   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -11.439  21.354   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.876   5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -12.003  24.997   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3    7   15                                                       
CONECT    4    8   15                                                       
CONECT    5    9   16                                                       
CONECT    6   10   16                                                       
CONECT    7    3   17                                                       
CONECT    8    4   17                                                       
CONECT    9    5   18                                                       
CONECT   10    6   18                                                       
CONECT   11   19   22                                                       
CONECT   12   20   23                                                       
CONECT   13   19   24                                                       
CONECT   14   20   25                                                       
CONECT   15    3    4   21                                                  
CONECT   16    5    6   21                                                  
CONECT   17    7    8   22                                                  
CONECT   18    9   10   23                                                  
CONECT   19   11   13   24                                                  
CONECT   20   12   14   25                                                  
CONECT   21    1    2   15   16                                             
CONECT   22   11   17                                                       
CONECT   23   12   18                                                       
CONECT   24   13   19                                                       
CONECT   25   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0032737
HETATM    1  C1  UNL     1       0.169  -3.408  -0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.078  -2.119   0.634  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.128  -2.486   2.095  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.159  -1.428   0.250  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.082  -0.936   1.144  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.232  -0.290   0.740  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.497  -0.113  -0.614  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.648   0.535  -1.057  1.00  0.00           O  
HETATM    9  C8  UNL     1      -5.545   1.011  -0.106  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.741   1.688  -0.743  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.949   3.081  -0.518  1.00  0.00           C  
HETATM   12  O2  UNL     1      -7.623   2.151   0.358  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.571  -0.606  -1.502  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.415  -1.255  -1.092  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.209  -1.201   0.365  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.208  -0.016   1.094  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.226   0.891   0.902  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.247   0.648   0.002  1.00  0.00           C  
HETATM   19  O3  UNL     1       4.267   1.558  -0.189  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.280   1.248  -1.125  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.260   2.404  -1.136  1.00  0.00           C  
HETATM   22  C19 UNL     1       7.640   2.129  -0.916  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.820   2.537   0.250  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.209  -0.534  -0.697  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.199  -1.463  -0.524  1.00  0.00           C  
HETATM   26  H1  UNL     1      -0.828  -3.905  -0.055  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.964  -4.037   0.302  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.325  -3.212  -1.218  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.162  -2.902   2.272  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.562  -3.328   2.287  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.016  -1.637   2.773  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.880  -1.072   2.186  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.938   0.085   1.455  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.908   0.207   0.557  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.023   1.752   0.538  1.00  0.00           H  
HETATM   36  H11 UNL     1      -7.313   1.123  -1.498  1.00  0.00           H  
HETATM   37  H12 UNL     1      -7.685   3.692  -1.051  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.149   3.684  -0.034  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.733  -0.492  -2.561  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.732  -1.615  -1.873  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.412   0.206   1.815  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.267   1.827   1.447  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.878   1.151  -2.140  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.802   0.335  -0.776  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.903   3.368  -1.502  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.971   1.056  -0.817  1.00  0.00           H  
HETATM   47  H22 UNL     1       8.417   2.881  -1.134  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.983  -0.798  -1.428  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.177  -2.393  -1.079  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   15
CONECT    3   29   30   31
CONECT    4    5    5   14
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   12   36
CONECT   11   12   37   38
CONECT   13   14   14   39
CONECT   14   40
CONECT   15   16   16   25
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   19   24
CONECT   19   20
CONECT   20   21   43   44
CONECT   21   22   23   45
CONECT   22   23   46   47
CONECT   24   25   25   48
CONECT   25   49
END

HMDB0032737
     RDKit          3D
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane
 49 52  0  0  0  0  0  0  0  0999 V2000
    0.1686   -3.4083   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -2.1191    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281   -2.4862    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594   -1.4276    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821   -0.9364    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2325   -0.2898    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -0.1126   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    0.5349   -1.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    1.0107   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7409    1.6877   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9487    3.0813   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230    2.1515    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714   -0.6055   -1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.2554   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -1.2007    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -0.0160    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257    0.8910    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    0.6477    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    1.5582   -0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797    1.2483   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2603    2.4040   -1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    2.1294   -0.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8200    2.5367    0.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091   -0.5343   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.4631   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278   -3.9050   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9638   -4.0366    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -3.2123   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -2.9025    2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624   -3.3280    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -1.6371    2.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8797   -1.0721    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.0849    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9076    0.2070    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0231    1.7522    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3134    1.1229   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6851    3.6917   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1493    3.6837   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.4921   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -1.6150   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124    0.2057    1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672    1.8274    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.1509   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    0.3346   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    3.3678   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714    1.0556   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170    2.8812   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -0.7983   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -2.3932   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  1  0
 24 25  2  0
 14  4  1  0
 25 15  1  0
 12 10  1  0
 23 21  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Bis(4-glycidyloxyphenyl)propane	Kegg
2, 2-Bis(4'-glycidyloxyphenyl)propane	HMDB
2, 2-Bis(4-glycidyloxyphenyl)propane	HMDB
2, 2-Bis(4-hydroxyphenyl)propane diglycidyl ether	HMDB
2, 2-Bis(P-glycidyloxyphenyl)propane	HMDB
2, 2-Bis(P-hydroxyphenyl)propane diglycidyl ether	HMDB
2, 2-Bis(P-hydroxyphenyl)propane, diglycidyl ether	HMDB
2,2'-[(1-Methylethylidene)bis(4,1-phenyleneoxymethylene)]bisoxirane, 9ci	HMDB
2,2-Bis(4'-glycidyloxyphenyl)propane	HMDB
2,2-Bis(4-(2,3-epoxypropoxy)phenyl)-propane	HMDB
2,2-Bis(4-(2,3-epoxypropoxy)phenyl)propane	HMDB, MeSH
2,2-Bis(4-(2,3-epoxypropyloxy)phenyl)propane	HMDB
2,2-Bis(4-hydroxyphenyl)propane diglycidyl ether	HMDB
2,2-Bis(4-hydroxyphenyl)propane, diglycidyl ether	HMDB
2,2-Bis(P-(2,3-epoxypropoxy)phenyl)-propane	HMDB
2,2-Bis(P-(2,3-epoxypropoxy)phenyl)propane	HMDB
2,2-Bis(P-glycidyloxyphenyl)propane	HMDB, MeSH
2,2-Bis(P-hydroxyphenyl)propane diglycidyl ether	HMDB
2,2-Bis(P-hydroxyphenyl)propane, diglycidyl ether	HMDB
2,2-Bis(phenyl-4-glycidoxy)propane	HMDB
2,2-Bis[(P-2,3-epoxypropoxy)phenyl]-propane	HMDB
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]-propane	HMDB
2,2-Bis[4-(2,3-epoxypropyloxy)phenyl]propane	HMDB
2,2-Bis[4-(glycidyloxy)phenyl]propane	HMDB
2,2-Bis[P-(2,3-epoxypropoxy)phenyl]-propane	HMDB
2,2-Bis[P-(2,3-epoxypropoxy)phenyl]propane	HMDB
2,2-[Bis(4-glycidyloxyphenyl)]propane	HMDB
4, 4'-Dihydroxydiphenyldimethylmethane diglycidyl ether	HMDB
4, 4'-Isopropylidenediphenol diglycidyl ether	HMDB
4,4'-Bis(2, 3-epoxypropoxy)diphenyldimethylmethane	HMDB
4,4'-Bis(2,3-epoxypropoxy)diphenyldimethylmethane	HMDB
4,4'-Dihydroxydiphenyldimethylmethane diglycidyl ether	HMDB
4,4'-Isopropylidenebis(1-(2,3-epoxypropoxy)benzene)	HMDB
4,4'-Isopropylidenebis[1-(2,3-epoxypropoxy)benzene]	HMDB
4,4'-Isopropylidenediphenol diglycidyl ether	HMDB
Araldite gy 250	HMDB, MeSH
BADGE	HMDB
Bis(4-glycidyloxyphenyl)dimethyamethane	HMDB
Bis(4-glycidyloxyphenyl)dimethylmethane	HMDB
Bis(4-hydroxyphenyl)dimethylmethane diglycidyl ether	HMDB
Bisphenol a diglycidyl ether	HMDB
Bis[4-(2,3-epoxypropoxy)phenyl]propane	HMDB
Bpdge	HMDB
DGEBA	HMDB, MeSH
Dgebpa	HMDB, MeSH
Dian diglycidyl ether	HMDB
Dian-bis-glycidylether	HMDB
Diglycidyl bisphenol a	HMDB
Diglycidyl bisphenol a ether	HMDB
Diglycidyl diphenylolpropane ether	HMDB
Diglycidyl ether OF 2, 2-bis(4-hydroxyphenyl)propane	HMDB
Diglycidyl ether OF 2, 2-bis(P-hydroxyphenyl)propane	HMDB
Diglycidyl ether OF 2,2-bis(4-hydroxyphenyl)propane	HMDB
Diglycidyl ether OF 2,2-bis(P-hydroxyphenyl)propane	HMDB
Diglycidyl ether OF 4, 4'-isopropylidenediphenol	HMDB
Diglycidyl ether OF 4,4'-isopropylidenediphenol	HMDB
Diglycidyl ether OF bisphenol a	HMDB
Diomethane diglycidyl ether	HMDB
Epi-rez 508	HMDB
Epi-rez 510	HMDB
Epophen el 5	HMDB
Epoxide a	HMDB
Isphenol a, diglycidyl ether	HMDB
Oligomer 340	HMDB
P,P'-dihydroxydiphenyldimethylmethane diglycidyl ether	HMDB
Propane, 2,2-bis (P-(2,3-epoxypropoxy)phenyl)	HMDB

Chemical Formula

C₂₁H₂₄O₄

Average Molecular Weight

340.4129

Monoisotopic Molecular Weight

340.167459256

IUPAC Name

2-(4-{2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl}phenoxymethyl)oxirane

Traditional Name

bisphenol A diglycidyl ether

CAS Registry Number

1675-54-3

SMILES

CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1

InChI Identifier

InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3

InChI Key

LCFVJGUPQDGYKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diarylmethane (CHEBI:34578 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032737)
Cell membrane (HMDB: HMDB0032737)

Source

Exogenous

Exogenous (HMDB: HMDB0032737)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032737)

Environmental role

Environmental contaminant (HMDB: HMDB0032737)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	43 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.68 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00082 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.02	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.73 m³·mol⁻¹	ChemAxon
Polarizability	38.23 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.335	31661259
DarkChem	[M-H]-	181.6	31661259
DeepCCS	[M+H]+	181.177	30932474
DeepCCS	[M-H]-	178.82	30932474
DeepCCS	[M-2H]-	212.834	30932474
DeepCCS	[M+Na]+	188.062	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	182.8	32859911
AllCCS	[M+NH4]+	188.9	32859911
AllCCS	[M+Na]+	189.7	32859911
AllCCS	[M-H]-	188.7	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	188.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.15 minutes	32390414
Predicted by Siyang on May 30, 2022	20.1085 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.17 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3093.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	604.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	257.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	295.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	974.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	862.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	85.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1781.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	688.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1856.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	575.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	533.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	443.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	556.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane	CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1	3535.8	Standard polar	33892256
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane	CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1	2709.7	Standard non polar	33892256
2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane	CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1	2877.0	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 - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-2494000000-ebd71e011809fe70dfb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 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 - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Positive-QTOF	splash10-0006-1029000000-e28b203192c1f603e043	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Positive-QTOF	splash10-0a4l-9145000000-e62244f99050679a57ee	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Positive-QTOF	splash10-0a6u-7190000000-3ca9599a89adba6538ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Negative-QTOF	splash10-000i-0069000000-baecd869b395ac6c9dfc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Negative-QTOF	splash10-001i-1090000000-71adcfb728a57e4af5fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Negative-QTOF	splash10-004l-3090000000-cdb4c5bd52c1a2eedba0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Positive-QTOF	splash10-000f-0639000000-a29f7007b37ab7934480	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Positive-QTOF	splash10-08mu-1509000000-bfcd2b4a13631611e553	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Positive-QTOF	splash10-014i-0952000000-7751d22758879843d6df	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 10V, Negative-QTOF	splash10-003r-1091000000-a27aeba1dd58b1439f84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 20V, Negative-QTOF	splash10-0a4i-9000000000-94e7c9104203e11cea17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane 40V, Negative-QTOF	splash10-004i-0090000000-be1c61a71a0d10708e37	2021-09-22	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

FDB010699

KNApSAcK ID

Not Available

Chemspider ID

2199

KEGG Compound ID

C14348

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2286

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1310551

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 2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane (HMDB0032737)

MOL for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D MOL for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D SDF for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D-SDF for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

PDB for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D PDB for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

SMILES for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

INCHI for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

Structure for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

3D Structure for HMDB0032737 (2,2-Bis[4-(2,3-epoxypropoxy)phenyl]propane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra