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Showing metabocard for Byakangelicol (HMDB0302531)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:29:14 UTC
Update Date2021-09-23 18:29:15 UTC
HMDB IDHMDB0302531
Secondary Accession NumbersNone
Metabolite Identification
Common NameByakangelicol
DescriptionByakangelicol is a member of the class of compounds known as 5-methoxypsoralens. 5-methoxypsoralens are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Byakangelicol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Byakangelicol can be found in lemon, which makes byakangelicol a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302531 (Byakangelicol)


  Mrv0541 02241221032D          

 23 26  0  0  1  0            999 V2000
    2.3021   -4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    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 O   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
   -0.7145   -0.4125    0.0000 O   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.9073    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  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302531 (Byakangelicol)

HMDB0302531
     RDKit          3D
Byakangelicol
 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.3654    0.8853   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882    0.7025    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.4274    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.4894    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    2.8623    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    3.3757   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.3807   -0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    1.2371   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -0.0668   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -0.3072   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.4662    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.7130   -0.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6203    0.2398   -1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    0.1669   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    1.2588    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245   -0.5517   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.1546   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.3902   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -3.4421   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -4.6284   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -3.2311    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -1.9492    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -0.8673    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    1.4506   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310    1.5689    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -0.0579   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    3.4212    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    4.4385   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.4583    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.3153    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -1.7605   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    2.0693    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    1.7415    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    0.9167    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -1.6171   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -0.5434   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -0.1550    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -4.1112    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -1.7628    0.7697 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23  3  1  0
  8  4  1  0
 14 12  1  0
 23 17  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  6
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
M  END
Download

3D SDF for HMDB0302531 (Byakangelicol)


  Mrv0541 02241221032D          

 23 26  0  0  1  0            999 V2000
    2.3021   -4.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    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 O   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
   -0.7145   -0.4125    0.0000 O   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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.9073    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  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302531

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=COC2=C(OC[C@H]2OC2(C)C)C2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1

> <INCHI_KEY>
ORBITTMJKIGFNH-LLVKDONJSA-N

> <FORMULA>
C17H16O6

> <MOLECULAR_WEIGHT>
316.3053

> <EXACT_MASS>
316.094688244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.85735423603891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.165558795999999

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040055118568077

> <JCHEM_POLAR_SURFACE_AREA>
70.43

> <JCHEM_REFRACTIVITY>
81.11780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302531 (Byakangelicol)

HMDB0302531
     RDKit          3D
Byakangelicol
 39 42  0  0  0  0  0  0  0  0999 V2000
   -5.3654    0.8853   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882    0.7025    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9948    0.4274    0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1306    1.4894    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    2.8623    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    3.3757   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.3807   -0.3758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    1.2371   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4209   -0.0668   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -0.3072   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.4662    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -0.7130   -0.6165 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6203    0.2398   -1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    0.1669   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    1.2588    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245   -0.5517   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -1.1546   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319   -2.3902   -0.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -3.4421   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1722   -4.6284   -0.2387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916   -3.2311    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -1.9492    0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -0.8673    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398    1.4506   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310    1.5689    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7788   -0.0579   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439    3.4212    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    4.4385   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.4583    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.3153    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   -1.7605   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5788    2.0693    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    1.7415    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    0.9167    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -1.6171   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789   -0.5434   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -0.1550    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -4.1112    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847   -1.7628    0.7697 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23  3  1  0
  8  4  1  0
 14 12  1  0
 23 17  2  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  6 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  6
 15 32  1  0
 15 33  1  0
 15 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 21 38  1  0
 22 39  1  0
M  END
Download

PDB for HMDB0302531 (Byakangelicol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.297  -7.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565  -5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.105  -5.954   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   1.540   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  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.799  -0.476   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.118  -5.427   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   23                                             
CONECT    3    2    4    5                                                  
CONECT    4    3    2                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18   10   19                                                       
CONECT   19   18                                                            
CONECT   20    9   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8                                                       
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END
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3D PDB for HMDB0302531 (Byakangelicol)

COMPND    HMDB0302531
HETATM    1  C1  UNL     1      -5.365   0.885  -0.102  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.288   0.702   0.794  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.995   0.427   0.407  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.131   1.489   0.175  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.259   2.862   0.242  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.019   3.376  -0.113  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.200   2.381  -0.376  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.840   1.237  -0.211  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.421  -0.067  -0.363  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.876  -0.307  -0.750  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.942  -0.466   0.195  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.202  -0.713  -0.616  1.00  0.00           C  
HETATM   13  O4  UNL     1       3.620   0.240  -1.512  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.398   0.167  -0.325  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.229   1.259   0.684  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.724  -0.552  -0.419  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.253  -1.155  -0.141  1.00  0.00           C  
HETATM   18  O5  UNL     1      -0.832  -2.390  -0.291  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.588  -3.442  -0.091  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.172  -4.628  -0.239  1.00  0.00           O  
HETATM   21  C15 UNL     1      -2.892  -3.231   0.298  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.377  -1.949   0.469  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.547  -0.867   0.247  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.940   1.451  -0.980  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.131   1.569   0.327  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.779  -0.058  -0.485  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.144   3.421   0.515  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.776   4.439  -0.162  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.023   0.458   0.768  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.752  -1.315   0.878  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.365  -1.760  -0.937  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.579   2.069   0.274  1.00  0.00           H  
HETATM   33  H10 UNL     1       5.234   1.742   0.834  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.804   0.917   1.651  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.559  -1.617  -0.152  1.00  0.00           H  
HETATM   36  H13 UNL     1       6.079  -0.543  -1.481  1.00  0.00           H  
HETATM   37  H14 UNL     1       6.469  -0.155   0.287  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.522  -4.111   0.465  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.385  -1.763   0.770  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5    8
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   17
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   14   31
CONECT   13   14
CONECT   14   15   16
CONECT   15   32   33   34
CONECT   16   35   36   37
CONECT   17   18   23   23
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   38
CONECT   22   23   39
END
Download

SMILES for HMDB0302531 (Byakangelicol)

COC1=C2C=COC2=C(OC[C@H]2OC2(C)C)C2=C1C=CC(=O)O2
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INCHI for HMDB0302531 (Byakangelicol)

InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC17H16O6
Average Molecular Weight316.3053
Monoisotopic Molecular Weight316.094688244
IUPAC Name9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one
Traditional Name9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxyfuro[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
COC1=C2C=COC2=C(OC[C@H]2OC2(C)C)C2=C1C=CC(=O)O2
InChI Identifier
InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1
InChI KeyORBITTMJKIGFNH-LLVKDONJSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct Parent5-methoxypsoralens
Alternative Parents
Substituents
  • 5-methoxypsoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.73ALOGPS
logP2.17ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area70.43 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity81.12 m³·mol⁻¹ChemAxon
Polarizability31.86 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+171.66432859911
AllCCS[M+H-H2O]+168.24232859911
AllCCS[M+Na]+175.74932859911
AllCCS[M+NH4]+174.83732859911
AllCCS[M-H]-177.77832859911
AllCCS[M+Na-2H]-177.11932859911
AllCCS[M+HCOO]-176.5332859911
DeepCCS[M+H]+172.69230932474
DeepCCS[M-H]-170.33430932474
DeepCCS[M-2H]-204.03130932474
DeepCCS[M+Na]+179.25830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 10V, Positive-QTOFsplash10-014i-1029000000-96c16df71559e8a0f7fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 20V, Positive-QTOFsplash10-014r-9087000000-f6861f6de2d44ab85f162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 40V, Positive-QTOFsplash10-014i-3190000000-b87d49ed065e84468a0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 10V, Negative-QTOFsplash10-014i-0089000000-cb7fbaa2b4862402eeb52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 20V, Negative-QTOFsplash10-01q9-0190000000-06523e3acff00226755f2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 40V, Negative-QTOFsplash10-01p9-0690000000-7f6e91a077052fb0434c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 10V, Positive-QTOFsplash10-00lr-0095000000-5b25e16a5e923a32b4f62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 20V, Positive-QTOFsplash10-00lr-0093000000-fff9acf682a973e3b0942021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 40V, Positive-QTOFsplash10-00lr-3092000000-7503f2127663284683202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 10V, Negative-QTOFsplash10-014i-0009000000-7dbed8e51982da6192cd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 20V, Negative-QTOFsplash10-00lr-0095000000-c8a8ce304df896f5a5e32021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Byakangelicol 40V, Negative-QTOFsplash10-03di-2091000000-5d65cb3f40eb960dc5632021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005024
KNApSAcK IDC00053053
Chemspider ID2316728
KEGG Compound IDC16925
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3055167
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1637381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available