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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:40 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030728

Secondary Accession Numbers

HMDB30728

Metabolite Identification

Common Name

8-Methoxygravelliferone

Description

8-Methoxygravelliferone belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Based on a literature review a significant number of articles have been published on 8-Methoxygravelliferone.

Structure

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

HMDB0030728
     RDKit          3D
8-Methoxygravelliferone
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.8660   -1.9035    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876   -1.2339   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.8786    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -2.1433    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -0.0109    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.2050    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.7629    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.0785   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -0.5434   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    0.1655   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -0.3156   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.4371    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.1642    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.6264    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267    0.5984    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.3396   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.0639   -2.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.8498   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.0417   -2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    2.9346   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    1.1094   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    1.6095   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.9944   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    1.4383   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -2.1888    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -2.1846   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.9454   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -2.6511    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.9054    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -2.8838    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    0.6426    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.5593    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -0.6880    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -1.6891    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -1.4745    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -0.2362   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.4118   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.5057    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -1.9790    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -1.8666    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -2.2096    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    0.8184    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.0169    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.5675    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.9300   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    3.9211   -4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    2.4137   -4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    2.2225   -3.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  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  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23  6  1  0
 21  8  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END


  Mrv0541 05061305282D          

 24 25  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23  6  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030728

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-7-20(4,5)15-11-14-10-13(9-8-12(2)3)16(21)18(23-6)17(14)24-19(15)22/h7-8,10-11,21H,1,9H2,2-6H3

> <INCHI_KEY>
YQFOLGLNDZRLBW-UHFFFAOYSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.4022

> <EXACT_MASS>
328.167459256

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02071154327632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.618456076666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.169971184431821

> <JCHEM_PKA_STRONGEST_BASIC>
-4.969269376732248

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
96.86239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030728
     RDKit          3D
8-Methoxygravelliferone
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.8660   -1.9035    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876   -1.2339   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.8786    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -2.1433    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -0.0109    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.2050    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.7629    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.0785   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -0.5434   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    0.1655   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -0.3156   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.4371    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.1642    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.6264    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267    0.5984    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.3396   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.0639   -2.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.8498   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.0417   -2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    2.9346   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    1.1094   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    1.6095   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.9944   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    1.4383   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -2.1888    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -2.1846   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.9454   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -2.6511    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.9054    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -2.8838    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    0.6426    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.5593    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -0.6880    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -1.6891    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -1.4745    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -0.2362   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.4118   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.5057    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -1.9790    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -1.8666    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -2.2096    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    0.8184    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.0169    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.5675    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.9300   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    3.9211   -4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    2.4137   -4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    2.2225   -3.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  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  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23  6  1  0
 21  8  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.232   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.772  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   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  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   23                                                            
CONECT    7    1   20                                                       
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10   13   14                                                       
CONECT   11   14   15                                                       
CONECT   12    2    3    8                                                  
CONECT   13    9   10   16                                                  
CONECT   14   10   11   17                                                  
CONECT   15   11   19   20                                                  
CONECT   16   13   18   21                                                  
CONECT   17   14   18   24                                                  
CONECT   18   16   17   23                                                  
CONECT   19   15   22   24                                                  
CONECT   20    4    5    7   15                                             
CONECT   21   16                                                            
CONECT   22   19                                                            
CONECT   23    6   18                                                       
CONECT   24   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0030728
HETATM    1  C1  UNL     1       5.866  -1.904   0.065  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.788  -1.234  -0.324  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.785  -0.879   0.718  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.351  -2.143   1.426  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.485  -0.011   1.733  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.606  -0.205   0.136  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.354  -0.763   0.277  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.298  -0.079  -0.293  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.007  -0.543  -0.215  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.031   0.165  -0.796  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.428  -0.316  -0.723  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.236   0.437   0.258  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.810  -0.164   1.297  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.642  -1.626   1.488  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.627   0.598   2.288  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.760   1.340  -1.455  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.799   2.064  -2.046  1.00  0.00           O  
HETATM   18  C17 UNL     1      -0.476   1.850  -1.562  1.00  0.00           C  
HETATM   19  O2  UNL     1      -0.254   3.042  -2.239  1.00  0.00           O  
HETATM   20  C18 UNL     1       0.013   2.935  -3.631  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.531   1.109  -0.966  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.737   1.610  -1.080  1.00  0.00           O  
HETATM   23  C20 UNL     1       2.764   0.994  -0.555  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.939   1.438  -0.641  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.029  -2.189   1.091  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.625  -2.185  -0.663  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.623  -0.945  -1.362  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.221  -2.651   1.917  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.598  -1.905   2.224  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.892  -2.884   0.751  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.255   0.643   1.296  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.743   0.559   2.362  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.001  -0.688   2.446  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.157  -1.689   0.799  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.159  -1.474   0.317  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.943  -0.236  -1.724  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.468  -1.412  -0.487  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.363   1.506   0.124  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.203  -1.979   2.366  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.547  -1.867   1.599  1.00  0.00           H  
HETATM   41  H17 UNL     1      -5.016  -2.210   0.617  1.00  0.00           H  
HETATM   42  H18 UNL     1      -6.649   0.818   1.884  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.716   0.017   3.223  1.00  0.00           H  
HETATM   44  H20 UNL     1      -5.133   1.567   2.536  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.632   2.930  -2.536  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.217   3.921  -4.089  1.00  0.00           H  
HETATM   47  H23 UNL     1      -0.859   2.414  -4.078  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.878   2.222  -3.773  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4    5    6
CONECT    4   28   29   30
CONECT    5   31   32   33
CONECT    6    7    7   23
CONECT    7    8   34
CONECT    8    9    9   21
CONECT    9   10   35
CONECT   10   11   16   16
CONECT   11   12   36   37
CONECT   12   13   13   38
CONECT   13   14   15
CONECT   14   39   40   41
CONECT   15   42   43   44
CONECT   16   17   18
CONECT   17   45
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   46   47   48
CONECT   21   22
CONECT   22   23
CONECT   23   24   24
END

HMDB0030728
     RDKit          3D
8-Methoxygravelliferone
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.8660   -1.9035    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876   -1.2339   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7847   -0.8786    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3506   -2.1433    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -0.0109    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6058   -0.2050    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -0.7629    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.0785   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0069   -0.5434   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    0.1655   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -0.3156   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362    0.4371    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.1642    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -1.6264    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267    0.5984    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.3396   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    2.0639   -2.0464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    1.8498   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537    3.0417   -2.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    2.9346   -3.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5311    1.1094   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372    1.6095   -1.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.9944   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393    1.4383   -0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -2.1888    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -2.1846   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225   -0.9454   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -2.6511    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.9054    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -2.8838    0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    0.6426    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    0.5593    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -0.6880    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -1.6891    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590   -1.4745    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -0.2362   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -1.4118   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.5057    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -1.9790    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -1.8666    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -2.2096    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485    0.8184    1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7160    0.0169    3.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.5675    2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320    2.9300   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170    3.9211   -4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587    2.4137   -4.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    2.2225   -3.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  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  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23  6  1  0
 21  8  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₄

Average Molecular Weight

328.4022

Monoisotopic Molecular Weight

328.167459256

IUPAC Name

7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

Traditional Name

7-hydroxy-8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)chromen-2-one

CAS Registry Number

30430-91-2

SMILES

COC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C(=C2)C(C)(C)C=C

InChI Identifier

InChI=1S/C20H24O4/c1-7-20(4,5)15-11-14-10-13(9-8-12(2)3)16(21)18(23-6)17(14)24-19(15)22/h7-8,10-11,21H,1,9H2,2-6H3

InChI Key

YQFOLGLNDZRLBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030728)
Cell membrane (HMDB: HMDB0030728)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030728)

Source

Endogenous

Endogenous (HMDB: HMDB0030728)

Plant

Plant (HMDB: HMDB0030728)

Exogenous

Food

Food (HMDB: HMDB0030728)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030728)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	131 - 133 °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	0.013 g/L	ALOGPS
logP	5.02	ALOGPS
logP	4.62	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.86 m³·mol⁻¹	ChemAxon
Polarizability	37.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.745	31661259
DarkChem	[M-H]-	177.677	31661259
DeepCCS	[M+H]+	184.597	30932474
DeepCCS	[M-H]-	182.147	30932474
DeepCCS	[M-2H]-	216.531	30932474
DeepCCS	[M+Na]+	192.132	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.6	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	182.9	32859911
AllCCS	[M+HCOO]-	182.8	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. Predicted by Afia on May 17, 2022.	8.48 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9737 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.67 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2588.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	383.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	209.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	95.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	621.8 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	733.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1326.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	633.4 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	1425.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	245.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	370.2 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Methoxygravelliferone	COC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C(=C2)C(C)(C)C=C	3465.1	Standard polar	33892256
8-Methoxygravelliferone	COC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C(=C2)C(C)(C)C=C	2535.0	Standard non polar	33892256
8-Methoxygravelliferone	COC1=C(O)C(CC=C(C)C)=CC2=C1OC(=O)C(=C2)C(C)(C)C=C	2558.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Methoxygravelliferone,1TMS,isomer #1	C=CC(C)(C)C1=CC2=CC(CC=C(C)C)=C(O[Si](C)(C)C)C(OC)=C2OC1=O	2561.5	Semi standard non polar	33892256
8-Methoxygravelliferone,1TBDMS,isomer #1	C=CC(C)(C)C1=CC2=CC(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2OC1=O	2781.6	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 - 8-Methoxygravelliferone GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-3097000000-d878014c8bd63eb32f3d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Methoxygravelliferone GC-MS (1 TMS) - 70eV, Positive	splash10-000i-2009000000-9be96a8e412d1ec1546b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Methoxygravelliferone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Methoxygravelliferone 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 - 8-Methoxygravelliferone 10V, Positive-QTOF	splash10-004i-0039000000-bf711221859be3dcb25f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 20V, Positive-QTOF	splash10-02k9-3096000000-fdf16a42147db4702b8a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 40V, Positive-QTOF	splash10-014i-9060000000-15db94da936477a33511	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 10V, Negative-QTOF	splash10-004i-0049000000-47a07ab8771df792213c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 20V, Negative-QTOF	splash10-004i-0197000000-696675ce965830b5a68a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 40V, Negative-QTOF	splash10-014i-5591000000-929a0e93143eae1bc163	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 10V, Positive-QTOF	splash10-004i-0009000000-4476eb0ccaa691090ec6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 20V, Positive-QTOF	splash10-009j-0093000000-b1ee8f1e3d8eaeab4631	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 40V, Positive-QTOF	splash10-0006-3190000000-074f796e62b4ce74eb18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 10V, Negative-QTOF	splash10-004i-0009000000-fd417bc7f7b273e09154	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 20V, Negative-QTOF	splash10-004i-0097000000-ec286d616d5b8f8ec6a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methoxygravelliferone 40V, Negative-QTOF	splash10-002p-0090000000-fa0cc67472763809eab2	2021-09-23	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

FDB002654

KNApSAcK ID

Not Available

Chemspider ID

30776845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751073

PDB ID

Not Available

ChEBI ID

174425

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

8-Methoxygravelliferone → 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for 8-Methoxygravelliferone (HMDB0030728)

MOL for HMDB0030728 (8-Methoxygravelliferone)

3D MOL for HMDB0030728 (8-Methoxygravelliferone)

3D SDF for HMDB0030728 (8-Methoxygravelliferone)

3D-SDF for HMDB0030728 (8-Methoxygravelliferone)

PDB for HMDB0030728 (8-Methoxygravelliferone)

3D PDB for HMDB0030728 (8-Methoxygravelliferone)

SMILES for HMDB0030728 (8-Methoxygravelliferone)

INCHI for HMDB0030728 (8-Methoxygravelliferone)

Structure for HMDB0030728 (8-Methoxygravelliferone)

3D Structure for HMDB0030728 (8-Methoxygravelliferone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions