Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:07:45 UTC

Update Date

2022-03-07 02:57:01 UTC

HMDB ID

HMDB0041441

Secondary Accession Numbers

HMDB41441

Metabolite Identification

Common Name

11-Methylgerberinol

Description

11-Methylgerberinol belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton. 11-Methylgerberinol has been detected, but not quantified in, fruits. This could make 11-methylgerberinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 11-Methylgerberinol.

Structure

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

  Mrv0541 05061312402D          

 28 31  0  0  0  0            999 V2000
    5.7158   -2.4750    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    6.4302   -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
    5.7158    0.0000    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    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
    5.0013   -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
    3.5724   -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
    4.2868   -1.6500    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   -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
    4.2868   -2.4750    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0041441
     RDKit          3D
11-Methylgerberinol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.0242   -1.5313    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.5769    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.1410    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    1.0405   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    1.2593   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.5616   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.7699   -2.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.1382   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.3484   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.7922   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -1.4631   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -2.7897   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.6146   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.0921    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.0839    1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    0.8744    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    1.5838    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    1.5331    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    2.3625    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    2.4393    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    1.7147   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.9315   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    0.2453   -1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.4927   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.1347   -2.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -1.0381   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.8790    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.3380   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.5037    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -1.2114    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -2.5921    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -0.0435    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297    1.5501   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.9443   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.7620   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -3.4061   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.7463    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -3.4114   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.2934    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    0.5646    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.2156    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.0210    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    2.9209    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    3.0470    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.7318   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.4948    1.2176 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 10 26  2  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 28  6  2  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 27 46  1  0
M  END

  Mrv0541 05061312402D          

 28 31  0  0  0  0            999 V2000
    5.7158   -2.4750    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    6.4302   -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
    5.7158    0.0000    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
    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
    5.0013   -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
    3.5724   -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
    4.2868   -1.6500    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   -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
    4.2868   -2.4750    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041441

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1=C(O)C2=C(C)C=CC=C2OC1=O)C1=C(O)C2=C(C)C=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O6/c1-10-6-4-8-13-15(10)19(23)17(21(25)27-13)12(3)18-20(24)16-11(2)7-5-9-14(16)28-22(18)26/h4-9,12,23-24H,1-3H3

> <INCHI_KEY>
DVOGDIBWOOVRGI-UHFFFAOYSA-N

> <FORMULA>
C22H18O6

> <MOLECULAR_WEIGHT>
378.3747

> <EXACT_MASS>
378.110338308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.560209233401395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[1-(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)ethyl]-5-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.256293718666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.133368418715547

> <JCHEM_PKA_STRONGEST_ACIDIC>
-11.29382083331932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6579295502466156

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
103.82379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[1-(4-hydroxy-5-methyl-2-oxochromen-3-yl)ethyl]-5-methylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041441
     RDKit          3D
11-Methylgerberinol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.0242   -1.5313    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.5769    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.1410    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    1.0405   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    1.2593   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.5616   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.7699   -2.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.1382   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.3484   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.7922   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -1.4631   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -2.7897   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.6146   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.0921    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.0839    1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    0.8744    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    1.5838    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    1.5331    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    2.3625    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    2.4393    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    1.7147   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.9315   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    0.2453   -1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.4927   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.1347   -2.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -1.0381   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.8790    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.3380   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.5037    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -1.2114    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -2.5921    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -0.0435    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297    1.5501   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.9443   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.7620   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -3.4061   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.7463    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -3.4114   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.2934    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    0.5646    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.2156    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.0210    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    2.9209    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    3.0470    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.7318   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.4948    1.2176 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 10 26  2  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 28  6  2  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 27 46  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  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   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  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   0.000   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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.627   0.637   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4    6    8                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   11                                                       
CONECT    8    4   13                                                       
CONECT    9    5   14                                                       
CONECT   10    1    6   15                                                  
CONECT   11    2    7   16                                                  
CONECT   12    3   17   18                                                  
CONECT   13    8   15   27                                                  
CONECT   14    9   16   28                                                  
CONECT   15   10   13   19                                                  
CONECT   16   11   14   20                                                  
CONECT   17   12   19   21                                                  
CONECT   18   12   20   22                                                  
CONECT   19   15   17   23                                                  
CONECT   20   16   18   24                                                  
CONECT   21   17   25   27                                                  
CONECT   22   18   26   28                                                  
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   13   21                                                       
CONECT   28   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0041441
HETATM    1  C1  UNL     1      -4.024  -1.531   1.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.085  -0.577   0.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.262   0.141   0.021  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.382   1.041  -1.008  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.307   1.259  -1.829  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.111   0.562  -1.601  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.086   0.770  -2.383  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.953   0.138  -2.204  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.037   0.348  -2.970  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.759  -0.792  -1.177  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.539  -1.463  -1.098  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.596  -2.790  -0.427  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.709  -0.615  -0.834  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.868   0.092   0.313  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.970   0.084   1.307  1.00  0.00           O  
HETATM   16  C13 UNL     1       3.014   0.874   0.500  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.165   1.584   1.659  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.134   1.533   2.713  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.326   2.363   1.821  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.311   2.439   0.867  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.133   1.715  -0.290  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.985   0.932  -0.476  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.811   0.245  -1.565  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.753  -0.493  -1.766  1.00  0.00           C  
HETATM   25  O5  UNL     1       2.649  -1.135  -2.842  1.00  0.00           O  
HETATM   26  C21 UNL     1      -1.801  -1.038  -0.339  1.00  0.00           C  
HETATM   27  O6  UNL     1      -1.823  -1.879   0.697  1.00  0.00           O  
HETATM   28  C22 UNL     1      -3.015  -0.338  -0.560  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.052  -1.504   1.907  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.345  -1.211   2.222  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.923  -2.592   1.106  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.086  -0.043   0.670  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.330   1.550  -1.136  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.356   1.944  -2.634  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.707  -1.762  -2.229  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.304  -3.406  -0.575  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.818  -2.746   0.656  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.408  -3.411  -0.939  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.135  -0.293   1.554  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.048   0.565   3.234  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.527   2.216   3.546  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.178   2.021   2.452  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.445   2.921   2.734  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.209   3.047   1.002  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.874   1.732  -1.085  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.345  -2.495   1.218  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   28
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7   28   28
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   26   26
CONECT   11   12   13   35
CONECT   12   36   37   38
CONECT   13   14   14   24
CONECT   14   15   16
CONECT   15   39
CONECT   16   17   17   22
CONECT   17   18   19
CONECT   18   40   41   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23
CONECT   23   24
CONECT   24   25   25
CONECT   26   27   28
CONECT   27   46
END

HMDB0041441
     RDKit          3D
11-Methylgerberinol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.0242   -1.5313    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851   -0.5769    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.1410    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3818    1.0405   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    1.2593   -1.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.5616   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.7699   -2.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.1382   -2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    0.3484   -2.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.7922   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -1.4631   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962   -2.7897   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.6146   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685    0.0921    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705    0.0839    1.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143    0.8744    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    1.5838    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1344    1.5331    2.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3259    2.3625    1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109    2.4393    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330    1.7147   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855    0.9315   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    0.2453   -1.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -0.4927   -1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -1.1347   -2.8425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -1.0381   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.8790    0.6971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -0.3380   -0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524   -1.5037    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455   -1.2114    2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -2.5921    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -0.0435    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3297    1.5501   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563    1.9443   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -1.7620   -2.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -3.4061   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8177   -2.7463    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -3.4114   -0.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -0.2934    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    0.5646    3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.2156    3.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.0210    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4447    2.9209    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    3.0470    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    1.7318   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.4948    1.2176 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 10 26  2  0
 26 27  1  0
 26 28  1  0
 28  2  1  0
 28  6  2  0
 24 13  1  0
 22 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-Ethylidenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one)	HMDB

Chemical Formula

C₂₂H₁₈O₆

Average Molecular Weight

378.3747

Monoisotopic Molecular Weight

378.110338308

IUPAC Name

4-hydroxy-3-[1-(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)ethyl]-5-methyl-2H-chromen-2-one

Traditional Name

4-hydroxy-3-[1-(4-hydroxy-5-methyl-2-oxochromen-3-yl)ethyl]-5-methylchromen-2-one

CAS Registry Number

173559-76-7

SMILES

CC(C1=C(O)C2=C(C)C=CC=C2OC1=O)C1=C(O)C2=C(C)C=CC=C2OC1=O

InChI Identifier

InChI=1S/C22H18O6/c1-10-6-4-8-13-15(10)19(23)17(21(25)27-13)12(3)18-20(24)16-11(2)7-5-9-14(16)28-22(18)26/h4-9,12,23-24H,1-3H3

InChI Key

DVOGDIBWOOVRGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

4-hydroxycoumarins

Alternative Parents

Substituents

4-hydroxycoumarin
Benzopyran
1-benzopyran
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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: HMDB0041441)
Cell membrane (HMDB: HMDB0041441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041441)

Source

Exogenous

Exogenous (HMDB: HMDB0041441)

Food

Food (HMDB: HMDB0041441)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041441)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041441)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 °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	0.025 g/L	ALOGPS
logP	2.73	ALOGPS
logP	3.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.82 m³·mol⁻¹	ChemAxon
Polarizability	38.56 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.541	31661259
DarkChem	[M-H]-	185.119	31661259
DeepCCS	[M+H]+	192.649	30932474
DeepCCS	[M-H]-	190.291	30932474
DeepCCS	[M-2H]-	224.11	30932474
DeepCCS	[M+Na]+	199.338	30932474
AllCCS	[M+H]+	189.9	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	189.6	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Methylgerberinol	CC(C1=C(O)C2=C(C)C=CC=C2OC1=O)C1=C(O)C2=C(C)C=CC=C2OC1=O	4268.5	Standard polar	33892256
11-Methylgerberinol	CC(C1=C(O)C2=C(C)C=CC=C2OC1=O)C1=C(O)C2=C(C)C=CC=C2OC1=O	1810.9	Standard non polar	33892256
11-Methylgerberinol	CC(C1=C(O)C2=C(C)C=CC=C2OC1=O)C1=C(O)C2=C(C)C=CC=C2OC1=O	3398.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Methylgerberinol,1TMS,isomer #1	CC1=CC=CC2=C1C(O)=C(C(C)C1=C(O[Si](C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3437.3	Semi standard non polar	33892256
11-Methylgerberinol,2TMS,isomer #1	CC1=CC=CC2=C1C(O[Si](C)(C)C)=C(C(C)C1=C(O[Si](C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3377.0	Semi standard non polar	33892256
11-Methylgerberinol,1TBDMS,isomer #1	CC1=CC=CC2=C1C(O)=C(C(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3660.7	Semi standard non polar	33892256
11-Methylgerberinol,2TBDMS,isomer #1	CC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)=C(C(C)C1=C(O[Si](C)(C)C(C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3843.1	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 - 11-Methylgerberinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-0219000000-b18910a095d27ef71bd2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Methylgerberinol GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3530890000-eeccf8a8822a84a229c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Methylgerberinol 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 - 11-Methylgerberinol 10V, Positive-QTOF	splash10-004i-0009000000-ab866a79ac6c4dcce443	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 20V, Positive-QTOF	splash10-004i-0029000000-bcf09a211144b2e98353	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 40V, Positive-QTOF	splash10-014r-3912000000-b7d5e1d1f5d9e630c8f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 10V, Negative-QTOF	splash10-004i-0009000000-b831538be17e40f9af85	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 20V, Negative-QTOF	splash10-004i-0409000000-cd4ffb3bb34052c92da5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 40V, Negative-QTOF	splash10-0a4i-1913000000-95d9fec258c4a49df317	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 10V, Negative-QTOF	splash10-004i-0009000000-d2a2ec1e041cd507613b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 20V, Negative-QTOF	splash10-004i-0916000000-ce6a95cf2532eb1fbc61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 40V, Negative-QTOF	splash10-052f-2930000000-f4d72761a9707c3f790a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 10V, Positive-QTOF	splash10-004i-0029000000-e8af0cb8cf3a2fb4762b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 20V, Positive-QTOF	splash10-004i-0109000000-610bc18409e61a00d768	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Methylgerberinol 40V, Positive-QTOF	splash10-0apl-3901000000-2a29f5afe0f1afbfb308	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

FDB021392

KNApSAcK ID

Not Available

Chemspider ID

30777568

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101690823

PDB ID

Not Available

ChEBI ID

172609

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 11-Methylgerberinol (HMDB0041441)

MOL for HMDB0041441 (11-Methylgerberinol)

3D MOL for HMDB0041441 (11-Methylgerberinol)

3D SDF for HMDB0041441 (11-Methylgerberinol)

3D-SDF for HMDB0041441 (11-Methylgerberinol)

PDB for HMDB0041441 (11-Methylgerberinol)

3D PDB for HMDB0041441 (11-Methylgerberinol)

SMILES for HMDB0041441 (11-Methylgerberinol)

INCHI for HMDB0041441 (11-Methylgerberinol)

Structure for HMDB0041441 (11-Methylgerberinol)

3D Structure for HMDB0041441 (11-Methylgerberinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra