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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:01:08 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033304

Secondary Accession Numbers

HMDB33304

Metabolite Identification

Common Name

Gerberinol

Description

Gerberinol 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. Gerberinol has been detected, but not quantified in, fruits. This could make gerberinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gerberinol.

Structure

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

  Mrv0541 05061307032D          

 27 30  0  0  0  0            999 V2000
    7.1571    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    4.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    3.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0033304
     RDKit          3D
Gerberinol
 43 46  0  0  0  0  0  0  0  0999 V2000
   -4.7312   -1.0667   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    0.1348   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1417   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    2.2373    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.3791    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    1.3867    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.5225    1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.6213    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    0.8749    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -0.4825    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -1.5449    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -1.1155   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -0.6890    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.7225    1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1886   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.2462    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.1906    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    0.7332   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    0.7892   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.3549   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -0.1311   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.5575   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.0271   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.4058   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.6910    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.7690   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.2903    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.1287   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -1.9898   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694   -0.9087   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    1.0393   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    3.0082    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    3.2224    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -1.9501    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -2.4209    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.0916    2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.8457    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.8755    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.5926    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    1.0739   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    1.1716   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    0.3742   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.5334   -1.0936 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
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 10 25  2  0
 25 26  1  0
 25 27  1  0
 27  2  1  0
 27  6  2  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 26 43  1  0
M  END

  Mrv0541 05061307032D          

 27 30  0  0  0  0            999 V2000
    7.1571    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    4.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    2.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998    1.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    2.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    3.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033304

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3

> <INCHI_KEY>
JUCUEMBIORWHSB-UHFFFAOYSA-N

> <FORMULA>
C21H16O6

> <MOLECULAR_WEIGHT>
364.3481

> <EXACT_MASS>
364.094688244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.3584409984709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
-0.5660629678970954

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.648019003598115

> <JCHEM_PKA_STRONGEST_ACIDIC>
-11.945737356630083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1018140215809793

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
99.27519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033304
     RDKit          3D
Gerberinol
 43 46  0  0  0  0  0  0  0  0999 V2000
   -4.7312   -1.0667   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    0.1348   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1417   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    2.2373    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.3791    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    1.3867    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.5225    1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.6213    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    0.8749    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -0.4825    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -1.5449    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -1.1155   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -0.6890    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.7225    1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1886   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.2462    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.1906    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    0.7332   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    0.7892   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.3549   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -0.1311   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.5575   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.0271   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.4058   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.6910    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.7690   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.2903    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.1287   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -1.9898   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694   -0.9087   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    1.0393   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    3.0082    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    3.2224    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -1.9501    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -2.4209    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.0916    2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.8457    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.8755    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.5926    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    1.0739   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    1.1716   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    0.3742   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.5334   -1.0936 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
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 10 25  2  0
 25 26  1  0
 25 27  1  0
 27  2  1  0
 27  6  2  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 26 43  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      13.360   6.156   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.024   3.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.693   9.236   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.690  -0.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.026   8.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.690   1.536   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.359   8.466   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.024  -0.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.359   2.306   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.026   6.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.024   2.306   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.359   3.846   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.025   1.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.359   6.926   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.358  -0.004   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.693   6.156   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.358   1.536   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.693   4.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.691   2.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.025   4.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.025  -0.004   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.026   3.846   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.786   3.551   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.691   3.846   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.359  -0.774   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.025   6.156   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.691  -0.774   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3    5    7                                                       
CONECT    4    6    8                                                       
CONECT    5    3   10                                                       
CONECT    6    4   11                                                       
CONECT    7    3   14                                                       
CONECT    8    4   15                                                       
CONECT    9   12   13                                                       
CONECT   10    1    5   16                                                  
CONECT   11    2    6   17                                                  
CONECT   12    9   18   20                                                  
CONECT   13    9   19   21                                                  
CONECT   14    7   16   26                                                  
CONECT   15    8   17   27                                                  
CONECT   16   10   14   18                                                  
CONECT   17   11   15   19                                                  
CONECT   18   12   16   22                                                  
CONECT   19   13   17   23                                                  
CONECT   20   12   24   26                                                  
CONECT   21   13   25   27                                                  
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   21                                                            
CONECT   26   14   20                                                       
CONECT   27   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0033304
HETATM    1  C1  UNL     1      -4.731  -1.067  -1.338  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.484   0.135  -0.476  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.416   1.142  -0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.189   2.237   0.441  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.012   2.379   1.126  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.033   1.387   1.021  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.910   1.522   1.671  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.928   0.621   1.619  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.115   0.875   2.301  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.108  -0.482   0.857  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.104  -1.545   0.712  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.104  -1.116  -0.065  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.263  -0.689   0.524  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.500  -0.722   1.871  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.311  -0.189  -0.256  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.481   0.246   0.348  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.663   0.191   1.808  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.478   0.733  -0.505  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.338   0.789  -1.865  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.176   0.355  -2.438  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.173  -0.131  -1.616  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.042  -0.558  -2.132  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.043  -1.027  -1.455  1.00  0.00           C  
HETATM   24  O5  UNL     1       0.018  -1.406  -2.062  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.318  -0.691   0.122  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.512  -1.769  -0.624  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.289   0.290   0.226  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.081  -1.129  -2.204  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.835  -1.990  -0.742  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.769  -0.909  -1.773  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.342   1.039  -0.876  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.932   3.008   0.531  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.777   3.222   1.755  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.252  -1.950   1.681  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.517  -2.421   0.163  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.841  -1.092   2.508  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.740  -0.846   2.222  1.00  0.00           H  
HETATM   38  H11 UNL     1       4.032   0.875   2.389  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.717   0.593   1.994  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.396   1.074  -0.036  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.138   1.172  -2.484  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.006   0.374  -3.507  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.536  -2.533  -1.094  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   27
CONECT    3    4   31
CONECT    4    5    5   32
CONECT    5    6   33
CONECT    6    7   27   27
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   25   25
CONECT   11   12   34   35
CONECT   12   13   13   23
CONECT   13   14   15
CONECT   14   36
CONECT   15   16   16   21
CONECT   16   17   18
CONECT   17   37   38   39
CONECT   18   19   19   40
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   21   22
CONECT   22   23
CONECT   23   24   24
CONECT   25   26   27
CONECT   26   43
END

HMDB0033304
     RDKit          3D
Gerberinol
 43 46  0  0  0  0  0  0  0  0999 V2000
   -4.7312   -1.0667   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    0.1348   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4164    1.1417   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891    2.2373    0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.3791    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    1.3867    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.5225    1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280    0.6213    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155    0.8749    2.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -0.4825    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -1.5449    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036   -1.1155   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -0.6890    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.7225    1.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1886   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.2462    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.1906    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    0.7332   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375    0.7892   -1.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    0.3549   -2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -0.1311   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.5575   -2.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.0271   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -1.4058   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.6910    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -1.7690   -0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890    0.2903    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -1.1287   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8346   -1.9898   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694   -0.9087   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3418    1.0393   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    3.0082    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    3.2224    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -1.9501    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -2.4209    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.0916    2.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7397   -0.8457    2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    0.8755    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.5926    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3959    1.0739   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    1.1716   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    0.3742   -3.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5356   -2.5334   -1.0936 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
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 10 25  2  0
 25 26  1  0
 25 27  1  0
 27  2  1  0
 27  6  2  0
 23 12  1  0
 21 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 26 43  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9ci	HMDB

Chemical Formula

C₂₁H₁₆O₆

Average Molecular Weight

364.3481

Monoisotopic Molecular Weight

364.094688244

IUPAC Name

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

Traditional Name

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

CAS Registry Number

84153-78-6

SMILES

CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1

InChI Identifier

InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3

InChI Key

JUCUEMBIORWHSB-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

Extracellular (HMDB: HMDB0033304)
Cytoplasm (HMDB: HMDB0033304)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033304)

Source

Exogenous

Exogenous (HMDB: HMDB0033304)

Food

Food (HMDB: HMDB0033304)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033304)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033304)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	267 - 269 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	13.42 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	2.41	ALOGPS
logP	-0.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-12	ChemAxon
pKa (Strongest Basic)	-3.1	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	99.28 m³·mol⁻¹	ChemAxon
Polarizability	36.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	184.047	31661259
DarkChem	[M-H]-	181.589	31661259
DeepCCS	[M+H]+	185.534	30932474
DeepCCS	[M-H]-	183.176	30932474
DeepCCS	[M-2H]-	217.158	30932474
DeepCCS	[M+Na]+	192.373	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	181.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gerberinol	CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1	4587.0	Standard polar	33892256
Gerberinol	CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1	2897.7	Standard non polar	33892256
Gerberinol	CC1=C2C(O)=C(CC3=C(O)C4=C(C)C=CC=C4OC3=O)C(=O)OC2=CC=C1	3433.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gerberinol,1TMS,isomer #1	CC1=CC=CC2=C1C(O)=C(CC1=C(O[Si](C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3359.7	Semi standard non polar	33892256
Gerberinol,2TMS,isomer #1	CC1=CC=CC2=C1C(O[Si](C)(C)C)=C(CC1=C(O[Si](C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3301.7	Semi standard non polar	33892256
Gerberinol,1TBDMS,isomer #1	CC1=CC=CC2=C1C(O)=C(CC1=C(O[Si](C)(C)C(C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3585.5	Semi standard non polar	33892256
Gerberinol,2TBDMS,isomer #1	CC1=CC=CC2=C1C(O[Si](C)(C)C(C)(C)C)=C(CC1=C(O[Si](C)(C)C(C)(C)C)C3=C(C)C=CC=C3OC1=O)C(=O)O2	3801.2	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 - Gerberinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0409000000-297bb17bc79ed3cb4268	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gerberinol GC-MS (2 TMS) - 70eV, Positive	splash10-0596-3520900000-32bb4b5dd042df022470	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gerberinol 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 - Gerberinol 10V, Positive-QTOF	splash10-014i-0109000000-47ea59f0bbe442e7ed12	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 20V, Positive-QTOF	splash10-014r-0709000000-b89f2d986412211a96f1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 40V, Positive-QTOF	splash10-00kr-2911000000-0dec0fc632ac9fa227ef	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 10V, Negative-QTOF	splash10-03di-0109000000-7ef6a203edfe0495570f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 20V, Negative-QTOF	splash10-004i-0905000000-53eded26ddcef79eba9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 40V, Negative-QTOF	splash10-014i-2912000000-284cfe20c13a701760cf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 10V, Positive-QTOF	splash10-014i-0009000000-cae28d8ce1701ad1ef1c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 20V, Positive-QTOF	splash10-0170-0809000000-aabadae31d1a0ed01830	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 40V, Positive-QTOF	splash10-0006-8595000000-41102c906841c9dfdacf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 10V, Negative-QTOF	splash10-03di-0009000000-5f2291b852f2272a99e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 20V, Negative-QTOF	splash10-03di-0109000000-27b8bb3b6c64ae451066	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gerberinol 40V, Negative-QTOF	splash10-052r-0921000000-ccfff7728936d3a1917f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011328

KNApSAcK ID

C00050595

Chemspider ID

30776991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54714260

PDB ID

Not Available

ChEBI ID

172592

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834621

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

Gerberinol → 3,4,5-trihydroxy-6-({3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2-oxo-2H-chromen-4-yl}oxy)oxane-2-carboxylic acid	details

Showing metabocard for Gerberinol (HMDB0033304)

MOL for HMDB0033304 (Gerberinol)

3D MOL for HMDB0033304 (Gerberinol)

3D SDF for HMDB0033304 (Gerberinol)

3D-SDF for HMDB0033304 (Gerberinol)

PDB for HMDB0033304 (Gerberinol)

3D PDB for HMDB0033304 (Gerberinol)

SMILES for HMDB0033304 (Gerberinol)

INCHI for HMDB0033304 (Gerberinol)

Structure for HMDB0033304 (Gerberinol)

3D Structure for HMDB0033304 (Gerberinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions