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Showing metabocard for Braylin (HMDB0302530)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:28:48 UTC
Update Date2021-09-23 18:28:48 UTC
HMDB IDHMDB0302530
Secondary Accession NumbersNone
Metabolite Identification
Common NameBraylin
DescriptionBraylin is a member of the class of compounds known as angular pyranocoumarins. Angular pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Braylin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Braylin can be found in lemon, mandarin orange (clementine, tangerine), and sweet orange, which makes braylin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302530 (Braylin)


  Mrv0541 02241223412D          

 19 21  0  0  0  0            999 V2000
   -0.3080    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302530 (Braylin)

HMDB0302530
     RDKit          3D
Braylin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.4585    4.0103    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    2.7758    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    1.5527    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    1.3887   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.1487   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    0.0131   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -1.2486   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.3544   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -3.5297   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -2.1677   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.0001   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.8531   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.4072    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    0.4893    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -0.6134    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.5888    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.4708   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.9217    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -2.0420   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    4.8274   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    4.2807    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    4.0240   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.2751   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.9033   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.3947   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    0.2063    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.3306    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -1.5862    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.3316   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.3654   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -1.3882   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -2.8228    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -3.0232   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 13  3  1  0
 11  5  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END
Download

3D SDF for HMDB0302530 (Braylin)


  Mrv0541 02241223412D          

 19 21  0  0  0  0            999 V2000
   -0.3080    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302530

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3

> <INCHI_KEY>
UOFNVZWWIXXTMZ-UHFFFAOYSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.2693

> <EXACT_MASS>
258.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.77387418986779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.5263117516666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.629943270916033

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
72.4052

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-8,8-dimethylpyrano[2,3-h]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302530 (Braylin)

HMDB0302530
     RDKit          3D
Braylin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.4585    4.0103    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890    2.7758    0.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    1.5527    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    1.3887   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947    0.1487   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    0.0131   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3175   -1.2486   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.3544   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -3.5297   -0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004   -2.1677   -0.1797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.0001   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.8531   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3354    0.4072    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    0.4893    0.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -0.6134    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.5888    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.4708   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076   -1.9217    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5969   -2.0420   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1438    4.8274   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    4.2807    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    4.0240   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    2.2751   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965    0.9033   -0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -1.3947   -0.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    0.2063    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183   -0.3306    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -1.5862    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683   -0.3316   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    0.3654   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -1.3882   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -2.8228    0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -3.0232   -0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  2  0
 13  3  1  0
 11  5  2  0
 19 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  6 24  1  0
  7 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END
Download

PDB for HMDB0302530 (Braylin)

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      -0.575   2.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.757   1.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.092   2.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.426   1.494   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.426  -0.046   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.092  -0.816   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.757  -0.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.575  -0.816   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.575  -2.356   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.909  -3.126   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.244  -2.356   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.244  -0.816   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.909  -0.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.909   1.494   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.244   2.263   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.244   3.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.758  -2.089   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.770  -3.803   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.758  -0.816   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17   18                                             
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19    5                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
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3D PDB for HMDB0302530 (Braylin)

COMPND    HMDB0302530
HETATM    1  C1  UNL     1      -0.458   4.010   0.098  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.189   2.776   0.086  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.430   1.553   0.019  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.794   1.389  -0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.395   0.149  -0.113  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.766   0.013  -0.177  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.317  -1.249  -0.242  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.494  -2.354  -0.242  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.995  -3.530  -0.303  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.200  -2.168  -0.180  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.613  -1.000  -0.116  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.243  -0.853  -0.051  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.335   0.407   0.015  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.720   0.489   0.078  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.592  -0.613   0.081  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.337  -0.589   1.418  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.567  -0.471  -1.071  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.908  -1.922   0.008  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.597  -2.042  -0.053  1.00  0.00           C  
HETATM   20  H1  UNL     1       0.144   4.827  -0.349  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.645   4.281   1.175  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.434   4.024  -0.423  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.413   2.275  -0.044  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.396   0.903  -0.175  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.388  -1.395  -0.294  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.124   0.206   1.300  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.618  -0.331   2.222  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.791  -1.586   1.579  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.568  -0.332  -0.650  1.00  0.00           H  
HETATM   30  H11 UNL     1       3.277   0.365  -1.745  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.580  -1.388  -1.706  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.519  -2.823   0.006  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.116  -3.023  -0.106  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   23
CONECT    5    6   11   11
CONECT    6    7    7   24
CONECT    7    8   25
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   15
CONECT   15   16   17   18
CONECT   16   26   27   28
CONECT   17   29   30   31
CONECT   18   19   19   32
CONECT   19   33
END
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SMILES for HMDB0302530 (Braylin)

COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)C=C2
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INCHI for HMDB0302530 (Braylin)

InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H14O4
Average Molecular Weight258.2693
Monoisotopic Molecular Weight258.089208936
IUPAC Name6-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-h]chromen-2-one
Traditional Name6-methoxy-8,8-dimethylpyrano[2,3-h]chromen-2-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(OC(=O)C=C2)C2=C1OC(C)(C)C=C2
InChI Identifier
InChI=1S/C15H14O4/c1-15(2)7-6-10-13-9(4-5-12(16)18-13)8-11(17-3)14(10)19-15/h4-8H,1-3H3
InChI KeyUOFNVZWWIXXTMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassPyranocoumarins
Direct ParentAngular pyranocoumarins
Alternative Parents
Substituents
  • Angular pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.03ALOGPS
logP2.53ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.41 m³·mol⁻¹ChemAxon
Polarizability26.77 ųChemAxon
Number of Rings3ChemAxon
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]+156.20332859911
AllCCS[M+H-H2O]+152.19232859911
AllCCS[M+Na]+161.00632859911
AllCCS[M+NH4]+159.93232859911
AllCCS[M-H]-162.44232859911
AllCCS[M+Na-2H]-161.92232859911
AllCCS[M+HCOO]-161.47232859911
DeepCCS[M+H]+161.93730932474
DeepCCS[M-H]-159.57930932474
DeepCCS[M-2H]-192.46530932474
DeepCCS[M+Na]+168.0330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 10V, Positive-QTOFsplash10-0a4i-0090000000-da382f22c1c6c1a72b762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 20V, Positive-QTOFsplash10-0a4i-0090000000-e17fbed5b38cca8027612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 40V, Positive-QTOFsplash10-0uxr-4690000000-6e2cf5900594ee9ef1f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 10V, Negative-QTOFsplash10-0a4i-0090000000-d16bff4beaf7bd47b5e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 20V, Negative-QTOFsplash10-0a4i-0090000000-b2f7786a8325c11da1392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 40V, Negative-QTOFsplash10-01ot-0950000000-a81cf26433758f7126512016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 10V, Positive-QTOFsplash10-0a4i-0090000000-5899da0eda98839d58ad2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 20V, Positive-QTOFsplash10-0a4i-0090000000-e0a0bedc95163806ffba2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 40V, Positive-QTOFsplash10-00ke-5790000000-c49f1f821bc9424cd2e22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 10V, Negative-QTOFsplash10-0a4i-0090000000-c2a50a42dfada53572a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 20V, Negative-QTOFsplash10-0a4i-0090000000-c2a50a42dfada53572a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Braylin 40V, Negative-QTOFsplash10-029j-0590000000-b29dd3651223c6a41ffa2021-10-21Wishart 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 IDFDB005023
KNApSAcK IDC00044110
Chemspider ID537413
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available