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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:25:13 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039067

Secondary Accession Numbers

HMDB39067

Metabolite Identification

Common Name

Epoxybergamottin

Description

Epoxybergamottin belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Epoxybergamottin has been detected, but not quantified in, citrus. This could make epoxybergamottin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epoxybergamottin.

Structure

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

  Mrv0541 05061310492D          

 26 29  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   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
    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 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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0039067
     RDKit          3D
Epoxybergamottin
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.9554   -2.7912   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -1.4045    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.6995   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.6537    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.6862    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.3031    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.0096    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -2.1682    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -3.1933    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -2.6953    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.4225    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -0.5277   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    0.7786   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.6200   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    2.8895   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430    3.7184   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    3.3605   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    2.5209   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.1936   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.8825    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.8067    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -0.2677    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.9964    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.9459    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.6457   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    0.9667    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -3.2554   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -3.4359   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.6271   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.2112   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.0542    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.3553   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -2.2324    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -4.2057    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -0.8329   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    4.3985   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.8737    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.6710    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.0703    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -1.8169   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.2029   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -1.0196    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.1037   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    0.9648   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    2.5076   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    1.3124    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212   -0.0924    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    1.5524   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19  6  1  0
 24 22  1  0
 11  7  1  0
 19 13  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END

  Mrv0541 05061310492D          

 26 29  0  0  0  0            999 V2000
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    5.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   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
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   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
    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 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    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.9826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  2  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  2  0  0  0  0
 23 11  1  0  0  0  0
 23 16  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039067

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(CCC1OC1(C)C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8-

> <INCHI_KEY>
OOKSPQLCQUBEKU-JYRVWZFOSA-N

> <FORMULA>
C21H22O5

> <MOLECULAR_WEIGHT>
354.3964

> <EXACT_MASS>
354.146723814

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71192552508503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2Z)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
3.8270368766666665

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.808350563740531

> <JCHEM_POLAR_SURFACE_AREA>
61.2

> <JCHEM_REFRACTIVITY>
98.61119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2Z)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039067
     RDKit          3D
Epoxybergamottin
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.9554   -2.7912   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -1.4045    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.6995   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.6537    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.6862    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.3031    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.0096    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -2.1682    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -3.1933    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -2.6953    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.4225    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -0.5277   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    0.7786   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.6200   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    2.8895   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430    3.7184   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    3.3605   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    2.5209   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.1936   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.8825    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.8067    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -0.2677    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.9964    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.9459    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.6457   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    0.9667    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -3.2554   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -3.4359   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.6271   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.2112   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.0542    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.3553   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -2.2324    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -4.2057    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -0.8329   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    4.3985   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.8737    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.6710    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.0703    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -1.8169   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.2029   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -1.0196    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.1037   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    0.9648   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    2.5076   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    1.3124    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212   -0.0924    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    1.5524   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19  6  1  0
 24 22  1  0
 11  7  1  0
 19 13  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  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       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.141   9.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.321   7.943   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.466   4.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.371   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.874   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.466   1.834   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.104   7.136   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4    6   13                                                       
CONECT    5    7   14                                                       
CONECT    6    4   18                                                       
CONECT    7    5   19                                                       
CONECT    8   10   13                                                       
CONECT    9   11   15                                                       
CONECT   10    8   24                                                       
CONECT   11    9   23                                                       
CONECT   12   16   17                                                       
CONECT   13    1    4    8                                                  
CONECT   14    5   17   20                                                  
CONECT   15    9   16   20                                                  
CONECT   16   12   15   23                                                  
CONECT   17   12   14   25                                                  
CONECT   18    6   21   26                                                  
CONECT   19    7   22   25                                                  
CONECT   20   14   15   24                                                  
CONECT   21    2    3   18   26                                             
CONECT   22   19                                                            
CONECT   23   11   16                                                       
CONECT   24   10   20                                                       
CONECT   25   17   19                                                       
CONECT   26   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0039067
HETATM    1  C1  UNL     1       0.955  -2.791  -0.604  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.862  -1.404   0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.222  -0.699  -0.249  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.523   0.654   0.228  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.712   0.686   1.014  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.947   0.303   0.529  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.350  -1.010   0.649  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.795  -2.168   1.178  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.699  -3.193   0.997  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.741  -2.695   0.396  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.597  -1.423   0.165  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.443  -0.528  -0.439  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.052   0.779  -0.562  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.871   1.620  -1.141  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.579   2.889  -1.302  1.00  0.00           C  
HETATM   16  O4  UNL     1      -6.343   3.718  -1.851  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.358   3.361  -0.844  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.462   2.521  -0.230  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.806   1.194  -0.079  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.951  -0.883   0.838  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.264  -0.807   0.056  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.345  -0.268   0.954  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.200   0.996   1.514  1.00  0.00           O  
HETATM   24  C19 UNL     1       5.052   0.946   0.420  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.529   1.646  -0.804  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.541   0.967   0.639  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.053  -3.255  -0.565  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.634  -3.436  -0.004  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.319  -2.627  -1.638  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.986  -1.211  -0.900  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.267   1.054   0.860  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.611   1.355  -0.641  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.826  -2.232   1.644  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.524  -4.206   1.315  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.418  -0.833  -0.821  1.00  0.00           H  
HETATM   36  H10 UNL     1      -4.112   4.398  -0.972  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.507   2.874   0.132  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.125  -1.671   1.644  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.785   0.070   1.331  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.579  -1.817  -0.278  1.00  0.00           H  
HETATM   41  H15 UNL     1       3.102  -0.203  -0.852  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.899  -1.020   1.523  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.533   2.104  -0.659  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.590   0.965  -1.657  1.00  0.00           H  
HETATM   45  H19 UNL     1       5.225   2.508  -0.996  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.798   1.312   1.677  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.921  -0.092   0.599  1.00  0.00           H  
HETATM   48  H22 UNL     1       7.059   1.552  -0.141  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   20
CONECT    3    4   30
CONECT    4    5   31   32
CONECT    5    6
CONECT    6    7    7   19
CONECT    7    8   11
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11
CONECT   11   12   12
CONECT   12   13   35
CONECT   13   14   19   19
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   36
CONECT   18   19   37
CONECT   20   21   38   39
CONECT   21   22   40   41
CONECT   22   23   24   42
CONECT   23   24
CONECT   24   25   26
CONECT   25   43   44   45
CONECT   26   46   47   48
END

HMDB0039067
     RDKit          3D
Epoxybergamottin
 48 51  0  0  0  0  0  0  0  0999 V2000
    0.9554   -2.7912   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8621   -1.4045    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218   -0.6995   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.6537    0.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.6862    1.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.3031    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -1.0096    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -2.1682    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6986   -3.1933    0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411   -2.6953    0.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.4225    0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -0.5277   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    0.7786   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8714    1.6200   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    2.8895   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430    3.7184   -1.8512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3584    3.3605   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    2.5209   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    1.1936   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.8825    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635   -0.8067    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -0.2677    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002    0.9964    1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    0.9459    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    1.6457   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5411    0.9667    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528   -3.2554   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -3.4359   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -2.6271   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.2112   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672    1.0542    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    1.3553   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -2.2324    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242   -4.2057    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -0.8329   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116    4.3985   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.8737    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250   -1.6710    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.0703    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -1.8169   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.2029   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   -1.0196    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.1037   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    0.9648   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250    2.5076   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    1.3124    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212   -0.0924    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    1.5524   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 19  6  1  0
 24 22  1  0
 11  7  1  0
 19 13  2  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₅

Average Molecular Weight

354.3964

Monoisotopic Molecular Weight

354.146723814

IUPAC Name

4-{[(2Z)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-{[(2Z)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one

CAS Registry Number

105866-30-6

SMILES

C\C(CCC1OC1(C)C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2

InChI Identifier

InChI=1S/C21H22O5/c1-13(4-6-18-21(2,3)26-18)8-10-24-20-14-5-7-19(22)25-17(14)12-16-15(20)9-11-23-16/h5,7-9,11-12,18H,4,6,10H2,1-3H3/b13-8-

InChI Key

OOKSPQLCQUBEKU-JYRVWZFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039067)
Cell membrane (HMDB: HMDB0039067)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039067)

Source

Exogenous

Exogenous (HMDB: HMDB0039067)

Food

Food (HMDB: HMDB0039067)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0039067)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039067)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	82.5 - 83.5 °C	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	0.011 g/L	ALOGPS
logP	4.91	ALOGPS
logP	3.83	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.61 m³·mol⁻¹	ChemAxon
Polarizability	37.71 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]+	183.186	31661259
DarkChem	[M-H]-	181.686	31661259
DeepCCS	[M+H]+	189.437	30932474
DeepCCS	[M-H]-	187.044	30932474
DeepCCS	[M-2H]-	221.371	30932474
DeepCCS	[M+Na]+	197.148	30932474
AllCCS	[M+H]+	186.4	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	189.2	32859911
AllCCS	[M+Na]+	190.0	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	189.6	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epoxybergamottin	C\C(CCC1OC1(C)C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2	3721.6	Standard polar	33892256
Epoxybergamottin	C\C(CCC1OC1(C)C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2	2853.8	Standard non polar	33892256
Epoxybergamottin	C\C(CCC1OC1(C)C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2	3067.5	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 - Epoxybergamottin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f77-9273000000-60e3ba9101223e32b771	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epoxybergamottin 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 - Epoxybergamottin 10V, Positive-QTOF	splash10-0a4i-0429000000-9a33976de236a8932a46	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 20V, Positive-QTOF	splash10-0ktb-8393000000-65ad5046da285b8fe159	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 40V, Positive-QTOF	splash10-0uxr-9430000000-c5d5cf731bf1c6068374	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 10V, Negative-QTOF	splash10-0udi-1039000000-78a1e16e42fd3c6b5dee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 20V, Negative-QTOF	splash10-0udi-1494000000-f30f7b69a2bfcd22fdfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 40V, Negative-QTOF	splash10-0a4i-1920000000-278b4a9544ce55ce7208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 10V, Positive-QTOF	splash10-0pbi-0029000000-f1ab868878f110156af5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 20V, Positive-QTOF	splash10-0udi-0194000000-c32231cb29a09e2ea080	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 40V, Positive-QTOF	splash10-0v6r-3593000000-285e19f7037436823f1e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 10V, Negative-QTOF	splash10-0udi-0009000000-cce13bee63576e42b2ba	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 20V, Negative-QTOF	splash10-0udi-0019000000-baae3dddce5ccdc947af	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epoxybergamottin 40V, Negative-QTOF	splash10-0zmi-5973000000-cdd6e5e700fe2ba43436	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

FDB018566

KNApSAcK ID

C00053039

Chemspider ID

35014736

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752533

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 Epoxybergamottin (HMDB0039067)

MOL for HMDB0039067 (Epoxybergamottin)

3D MOL for HMDB0039067 (Epoxybergamottin)

3D SDF for HMDB0039067 (Epoxybergamottin)

3D-SDF for HMDB0039067 (Epoxybergamottin)

PDB for HMDB0039067 (Epoxybergamottin)

3D PDB for HMDB0039067 (Epoxybergamottin)

SMILES for HMDB0039067 (Epoxybergamottin)

INCHI for HMDB0039067 (Epoxybergamottin)

Structure for HMDB0039067 (Epoxybergamottin)

3D Structure for HMDB0039067 (Epoxybergamottin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra