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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:00:16 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033290

Secondary Accession Numbers

HMDB33290

Metabolite Identification

Common Name

Junosmarin

Description

Junosmarin belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. Junosmarin has been detected, but not quantified in, citrus. This could make junosmarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Junosmarin.

Structure

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

HMDB0033290
     RDKit          3D
Junosmarin
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.8391    1.0356   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.6639   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -0.6993   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.5194    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.1510   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    0.0071   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.0398    0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -0.3806    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.6899    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8080    2.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    0.2950    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.0369    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -1.4958   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -0.5773   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.7493   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    1.6529   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    2.9650   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    3.3260   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    4.5237   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    2.4504   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.2056   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -1.8762    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -1.7387    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -2.0368    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -2.7759    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.9931    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    0.2711    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.0927   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    1.4397   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.7540   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.8669   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.4539   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.4742    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -0.2776    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.4699   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.6361    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.6632    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -2.5294    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -0.9136   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    1.3681   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    3.6662   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -2.5777    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.8015    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.1879    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -3.0540    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -3.6992    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.4043   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23  8  1  0
 21 11  1  0
 21 15  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END


  Mrv0541 02241209212D          

 25 27  0  0  0  0            999 V2000
    1.4279    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033290

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3

> <INCHI_KEY>
GWZZKJQYTUFZHD-UHFFFAOYSA-N

> <FORMULA>
C19H22O6

> <MOLECULAR_WEIGHT>
346.3744

> <EXACT_MASS>
346.141638436

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29198433026857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.686646478666667

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.823939693888228

> <JCHEM_PKA_STRONGEST_BASIC>
-3.750608777893288

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
90.47639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033290
     RDKit          3D
Junosmarin
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.8391    1.0356   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.6639   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -0.6993   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.5194    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.1510   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    0.0071   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.0398    0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -0.3806    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.6899    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8080    2.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    0.2950    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.0369    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -1.4958   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -0.5773   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.7493   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    1.6529   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    2.9650   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    3.3260   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    4.5237   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    2.4504   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.2056   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -1.8762    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -1.7387    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -2.0368    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -2.7759    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.9931    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    0.2711    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.0927   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    1.4397   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.7540   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.8669   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.4539   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.4742    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -0.2776    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.4699   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.6361    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.6632    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -2.5294    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -0.9136   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    1.3681   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    3.6662   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -2.5777    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.8015    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.1879    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -3.0540    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -3.6992    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.4043   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23  8  1  0
 21 11  1  0
 21 15  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.665   2.695   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.333   3.465   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.333   5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.001   5.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.333   5.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.333   3.465   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.001   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.001   1.155   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.333   0.385   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.333   0.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.333  -1.155   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.668   2.695   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.665   5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.000   5.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.000   3.465   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   2.695   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.185   1.422   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.668   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.194  -0.293   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.003  -1.155   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.668  -1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.668  -3.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.003  -4.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.003  -5.775   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   21                                                       
CONECT   12    6   18                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15    1   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   10   12   17   19                                             
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   11   20   22                                                  
CONECT   22   21   24                                                       
CONECT   23   24                                                            
CONECT   24   22   23   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0033290
HETATM    1  C1  UNL     1       5.839   1.036  -0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.440   0.664  -0.995  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.538  -0.699  -1.665  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.599   0.519   0.229  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.189   0.151  -0.087  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.864   0.007  -1.274  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.222  -0.040   0.853  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.102  -0.381   0.653  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.097   0.690   1.033  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.307   0.808   2.378  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.396   0.295   0.411  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.755  -1.037   0.523  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.943  -1.496  -0.023  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.757  -0.577  -0.682  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.380   0.749  -0.782  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.193   1.653  -1.438  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.770   2.965  -1.510  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.567   3.326  -0.933  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.220   4.524  -1.020  1.00  0.00           O  
HETATM   20  O5  UNL     1      -2.802   2.450  -0.310  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.195   1.206  -0.238  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.885  -1.876   1.194  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.485  -1.739   1.179  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.078  -2.037   2.534  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.063  -2.776   0.218  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.810   1.993   0.025  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.243   0.271   0.136  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.525   1.093  -1.420  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.062   1.440  -1.690  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.519  -0.754  -2.206  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.720  -0.867  -2.394  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.585  -1.454  -0.866  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.633   1.474   0.815  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.026  -0.278   0.858  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.223  -0.470  -0.457  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.744   1.636   0.579  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.858   1.663   2.674  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.204  -2.529   0.073  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.690  -0.914  -1.116  1.00  0.00           H  
HETATM   40  H15 UNL     1      -6.131   1.368  -1.886  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.412   3.666  -2.024  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.063  -2.578   2.454  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.608  -2.801   2.999  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.107  -1.188   3.217  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.105  -3.054   0.465  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.581  -3.699   0.241  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.076  -2.404  -0.827  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   23   35
CONECT    9   10   11   36
CONECT   10   37
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14   38
CONECT   14   15   39
CONECT   15   16   21   21
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   20
CONECT   20   21
CONECT   22   23
CONECT   23   24   25
CONECT   24   42   43   44
CONECT   25   45   46   47
END

HMDB0033290
     RDKit          3D
Junosmarin
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.8391    1.0356   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4402    0.6639   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -0.6993   -1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    0.5194    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886    0.1510   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    0.0071   -1.2739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -0.0398    0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -0.3806    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970    0.6899    1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    0.8080    2.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962    0.2950    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552   -1.0369    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9429   -1.4958   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -0.5773   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.7493   -0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    1.6529   -1.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703    2.9650   -1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5674    3.3260   -0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2200    4.5237   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018    2.4504   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1948    1.2056   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -1.8762    1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -1.7387    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -2.0368    2.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -2.7759    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.9931    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2430    0.2711    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    1.0927   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    1.4397   -1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193   -0.7540   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.8669   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850   -1.4539   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.4742    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -0.2776    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -0.4699   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439    1.6361    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.6632    2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -2.5294    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904   -0.9136   -1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307    1.3681   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    3.6662   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625   -2.5777    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -2.8015    2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.1879    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -3.0540    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -3.6992    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756   -2.4043   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23  8  1  0
 21 11  1  0
 21 15  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 24 42  1  0
 24 43  1  0
 24 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl 3-methylbutanoic acid	HMDB

Chemical Formula

C₁₉H₂₂O₆

Average Molecular Weight

346.3744

Monoisotopic Molecular Weight

346.141638436

IUPAC Name

14-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate

Traditional Name

14-hydroxy-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1

InChI Identifier

InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3

InChI Key

GWZZKJQYTUFZHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

Angular pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Fatty acid ester
Pyranone
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.42 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.69	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.48 m³·mol⁻¹	ChemAxon
Polarizability	36.29 Å³	ChemAxon
Number of Rings	3	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]+	182.084	31661259
DarkChem	[M-H]-	179.112	31661259
DeepCCS	[M+H]+	194.897	30932474
DeepCCS	[M-H]-	192.539	30932474
DeepCCS	[M-2H]-	226.923	30932474
DeepCCS	[M+Na]+	203.213	30932474
AllCCS	[M+H]+	181.2	32859911
AllCCS	[M+H-H2O]+	178.2	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.2	32859911
AllCCS	[M+HCOO]-	187.4	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.	7.27 minutes	32390414
Predicted by Siyang on May 30, 2022	15.2758 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2437.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	363.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	101.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	691.7 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	732.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	73.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1127.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	498.6 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	1729.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	274.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	395.8 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	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Junosmarin	CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	3488.5	Standard polar	33892256
Junosmarin	CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	2595.9	Standard non polar	33892256
Junosmarin	CC(C)CC(=O)OC1C(O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	2741.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Junosmarin,1TMS,isomer #1	CC(C)CC(=O)OC1C(O[Si](C)(C)C)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C	2602.1	Semi standard non polar	33892256
Junosmarin,1TBDMS,isomer #1	CC(C)CC(=O)OC1C(O[Si](C)(C)C(C)(C)C)C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C	2842.0	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 - Junosmarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5l-9254000000-70fd17212600d9530a6a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Junosmarin GC-MS (1 TMS) - 70eV, Positive	splash10-0kgc-9004100000-792ea6fc67f15837c27b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Junosmarin 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 - Junosmarin 10V, Positive-QTOF	splash10-0002-5349000000-c432acc088f008007556	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 20V, Positive-QTOF	splash10-000f-9231000000-8d0f4bba1d06ab6c7c19	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 40V, Positive-QTOF	splash10-052o-9610000000-523383df94280447690b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 10V, Negative-QTOF	splash10-0002-2249000000-7d8df5ed739c85195fda	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 20V, Negative-QTOF	splash10-1159-5793000000-9695249d429b2fab8a6b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 40V, Negative-QTOF	splash10-0kai-9830000000-fc014cbfebec275c80d6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 10V, Positive-QTOF	splash10-0002-1098000000-bd39c0983dfaef86679b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 20V, Positive-QTOF	splash10-0006-9041000000-356bfd718483c31b5dd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 40V, Positive-QTOF	splash10-0006-9460000000-244448b153516df86aaa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 10V, Negative-QTOF	splash10-03di-0091000000-f36f5e6a35f2ba5ab54d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 20V, Negative-QTOF	splash10-0bta-4290000000-fd89108fa3beeeb8a24a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Junosmarin 40V, Negative-QTOF	splash10-02u3-9811000000-f8da18188fe46c6856ff	2021-09-22	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

FDB011314

KNApSAcK ID

C00051087

Chemspider ID

35013581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14055878

PDB ID

Not Available

ChEBI ID

175388

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. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Junosmarin → {8,8-dimethyl-9-[(3-methylbutanoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}oxidanesulfonic acid	details

Enzyme Details

2. 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

Junosmarin → 6-({8,8-dimethyl-9-[(3-methylbutanoyl)oxy]-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Junosmarin → 9,10-dihydroxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one	details

Showing metabocard for Junosmarin (HMDB0033290)

MOL for HMDB0033290 (Junosmarin)

3D MOL for HMDB0033290 (Junosmarin)

3D SDF for HMDB0033290 (Junosmarin)

3D-SDF for HMDB0033290 (Junosmarin)

PDB for HMDB0033290 (Junosmarin)

3D PDB for HMDB0033290 (Junosmarin)

SMILES for HMDB0033290 (Junosmarin)

INCHI for HMDB0033290 (Junosmarin)

Structure for HMDB0033290 (Junosmarin)

3D Structure for HMDB0033290 (Junosmarin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions