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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:11 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030651

Secondary Accession Numbers

HMDB30651

Metabolite Identification

Common Name

Mukurozidiol

Description

Mukurozidiol belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Mukurozidiol has been detected, but not quantified in, a few different foods, such as citrus, herbs and spices, and lemons (Citrus limon). This could make mukurozidiol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Mukurozidiol.

Structure

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

HMDB0030651
     RDKit          3D
Mukurozidiol
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.0798   -1.2629    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.7510   -0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.3867   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -1.3436   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -2.6704   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -3.0973   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -2.0885   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.0117   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.2664   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.6458   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    0.5083    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.9484    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    0.7771    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0480    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.2659   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -1.3849    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    0.3985    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    1.2097   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    2.4457    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.3779    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    4.5538    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    3.1407    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    1.8589   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.8975   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -1.2638    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -2.3192   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -0.6602    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -3.1996   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -4.0994   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.1691    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.5158    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.0155    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.8242    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.2565   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.5015   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.1043   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.9044   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.5038    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -1.9616    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -0.2811    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    3.9022    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.5930   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
  8  4  1  0
 24 18  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 22 41  1  0
 23 42  1  0
M  END


  Mrv0541 05061310442D          

 24 26  0  0  0  0            999 V2000
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.9980    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 13  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24 12  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030651

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

> <INCHI_KEY>
PKRPFNXROFUNDE-UHFFFAOYSA-N

> <FORMULA>
C17H18O7

> <MOLECULAR_WEIGHT>
334.3206

> <EXACT_MASS>
334.10525293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.459232211647205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.0038552236666662

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.118688119827624

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.19627057849008

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0684004092332366

> <JCHEM_POLAR_SURFACE_AREA>
98.36000000000001

> <JCHEM_REFRACTIVITY>
84.6279

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030651
     RDKit          3D
Mukurozidiol
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.0798   -1.2629    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.7510   -0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.3867   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -1.3436   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -2.6704   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -3.0973   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -2.0885   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.0117   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.2664   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.6458   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    0.5083    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.9484    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    0.7771    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0480    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.2659   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -1.3849    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    0.3985    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    1.2097   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    2.4457    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.3779    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    4.5538    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    3.1407    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    1.8589   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.8975   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -1.2638    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -2.3192   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -0.6602    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -3.1996   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -4.0994   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.1691    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.5158    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.0155    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.8242    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.2565   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.5015   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.1043   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.9044   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.5038    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -1.9616    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -0.2811    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    3.9022    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.5930   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
  8  4  1  0
 24 18  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 22 41  1  0
 23 42  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      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   5.596   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.564   8.264   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   21                                                            
CONECT    4    5    9                                                       
CONECT    5    4   12                                                       
CONECT    6    7   10                                                       
CONECT    7    6   22                                                       
CONECT    8   11   23                                                       
CONECT    9    4   13   15                                                  
CONECT   10    6   13   14                                                  
CONECT   11    8   17   18                                                  
CONECT   12    5   19   24                                                  
CONECT   13    9   10   21                                                  
CONECT   14   10   16   22                                                  
CONECT   15    9   16   24                                                  
CONECT   16   14   15   23                                                  
CONECT   17    1    2   11   20                                             
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   17                                                            
CONECT   21    3   13                                                       
CONECT   22    7   14                                                       
CONECT   23    8   16                                                       
CONECT   24   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0030651
HETATM    1  C1  UNL     1       5.080  -1.263   0.259  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.272  -0.751  -0.782  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.957  -0.387  -0.623  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.991  -1.344  -0.834  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.060  -2.670  -1.193  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.743  -3.097  -1.246  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.026  -2.089  -0.940  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.643  -1.012  -0.682  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.269   0.266  -0.323  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.055   0.646  -0.160  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.637   0.508   1.115  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.077   0.948   1.185  1.00  0.00           C  
HETATM   13  O4  UNL     1      -3.549   0.777   2.506  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.898   0.048   0.311  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.432   0.266  -1.132  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.661  -1.385   0.711  1.00  0.00           C  
HETATM   17  O5  UNL     1      -5.250   0.399   0.427  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.254   1.210  -0.116  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.961   2.446   0.229  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.839   3.378   0.437  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.489   4.554   0.769  1.00  0.00           O  
HETATM   22  C15 UNL     1       3.174   3.141   0.312  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.564   1.859  -0.050  1.00  0.00           C  
HETATM   24  C17 UNL     1       2.611   0.898  -0.263  1.00  0.00           C  
HETATM   25  H1  UNL     1       4.532  -1.264   1.228  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.333  -2.319  -0.035  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.006  -0.660   0.288  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.968  -3.200  -1.377  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.432  -4.099  -1.500  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.081   1.169   1.844  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.483  -0.516   1.477  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.172   2.015   0.925  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.761   0.824   3.083  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.980   1.257  -1.291  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.677  -0.502  -1.349  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.294   0.104  -1.821  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.967  -1.904  -0.000  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.250  -1.504   1.722  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.631  -1.962   0.671  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.818  -0.281   0.002  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.919   3.902   0.481  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.605   1.593  -0.169  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5    8
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   18
CONECT   10   11
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   16   17
CONECT   15   34   35   36
CONECT   16   37   38   39
CONECT   17   40
CONECT   18   19   24   24
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23   41
CONECT   23   24   42
END

HMDB0030651
     RDKit          3D
Mukurozidiol
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.0798   -1.2629    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -0.7510   -0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566   -0.3867   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911   -1.3436   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -2.6704   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7429   -3.0973   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -2.0885   -0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.0117   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.2664   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.6458   -0.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    0.5083    1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.9484    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    0.7771    2.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0480    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    0.2659   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609   -1.3849    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497    0.3985    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2538    1.2097   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    2.4457    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.3779    0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    4.5538    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1744    3.1407    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    1.8589   -0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    0.8975   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5317   -1.2638    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -2.3192   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -0.6602    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -3.1996   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -4.0994   -1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    1.1691    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   -0.5158    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717    2.0155    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    0.8242    3.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    1.2565   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.5015   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942    0.1043   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -1.9044   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.5038    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313   -1.9616    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -0.2811    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    3.9022    0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    1.5930   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  9 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24  3  1  0
  8  4  1  0
 24 18  2  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 22 41  1  0
 23 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Biacangelicin	HMDB
Bjacangelicin	HMDB
Bjakangelicin	HMDB
Byak-angelicin	HMDB
Byakangelicin	HMDB
Byankagelicine	HMDB

Chemical Formula

C₁₇H₁₈O₇

Average Molecular Weight

334.3206

Monoisotopic Molecular Weight

334.10525293

IUPAC Name

9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxy-7H-furo[3,2-g]chromen-7-one

Traditional Name

9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one

CAS Registry Number

482-25-7

SMILES

COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2

InChI Identifier

InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3

InChI Key

PKRPFNXROFUNDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

5-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Tertiary alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Lactone
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0030651)
Extracellular (HMDB: HMDB0030651)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030651)

Source

Exogenous

Exogenous (HMDB: HMDB0030651)

Food

Food (HMDB: HMDB0030651)

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Citrus (FooDB: FOOD00859)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0030651)

Process

Not Available

Role

Biological role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	117 - 118 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	421.7 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	0.33 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.63 m³·mol⁻¹	ChemAxon
Polarizability	33.46 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]+	174.315	31661259
DarkChem	[M-H]-	176.647	31661259
DeepCCS	[M+H]+	172.688	30932474
DeepCCS	[M-H]-	170.289	30932474
DeepCCS	[M-2H]-	204.651	30932474
DeepCCS	[M+Na]+	179.849	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.5	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	180.0	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	179.6	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.	5.05 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8377 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.9 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	35.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1781.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	269.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	160.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	427.3 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	484.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	847.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	364.5 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	1259.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	317.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	303.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	38.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mukurozidiol	COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2	3700.7	Standard polar	33892256
Mukurozidiol	COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2	2695.4	Standard non polar	33892256
Mukurozidiol	COC1=C2C=CC(=O)OC2=C(OCC(O)C(C)(C)O)C2=C1C=CO2	2889.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mukurozidiol,1TMS,isomer #1	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	2818.2	Semi standard non polar	33892256
Mukurozidiol,1TMS,isomer #2	COC1=C2C=COC2=C(OCC(O)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	2824.2	Semi standard non polar	33892256
Mukurozidiol,2TMS,isomer #1	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	2807.9	Semi standard non polar	33892256
Mukurozidiol,1TBDMS,isomer #1	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O)C2=C1C=CC(=O)O2	3069.2	Semi standard non polar	33892256
Mukurozidiol,1TBDMS,isomer #2	COC1=C2C=COC2=C(OCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	3070.5	Semi standard non polar	33892256
Mukurozidiol,2TBDMS,isomer #1	COC1=C2C=COC2=C(OCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	3281.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mukurozidiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9021000000-12ad37832d5b3de8a251	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukurozidiol GC-MS (2 TMS) - 70eV, Positive	splash10-01qi-9733800000-d31e4a379f71b1469a37	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukurozidiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mukurozidiol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mukurozidiol , positive-QTOF	splash10-001i-0390000000-c586449ed45eaee81d8a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Mukurozidiol , positive-QTOF	splash10-001i-0290000000-796c6a46fff10057402a	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 10V, Positive-QTOF	splash10-00kr-1019000000-3e264c7c7edefbc26387	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 20V, Positive-QTOF	splash10-0fri-6379000000-510238678d6075731097	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 40V, Positive-QTOF	splash10-0159-5190000000-373623545e67ed55afe5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 10V, Negative-QTOF	splash10-001i-1179000000-ed28fa0609b236d64228	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 20V, Negative-QTOF	splash10-01q9-0190000000-f8292e207a57ca902087	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 40V, Negative-QTOF	splash10-01p9-1690000000-b0fdb0d762b64ab18847	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 10V, Negative-QTOF	splash10-001i-0019000000-729d33fafdc4746072bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 20V, Negative-QTOF	splash10-001i-0090000000-e840455dd074d6704a7d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 40V, Negative-QTOF	splash10-03di-1090000000-b2c6e785182b030b7295	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 10V, Positive-QTOF	splash10-001r-0094000000-db20911d6dfaa342a6b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 20V, Positive-QTOF	splash10-001i-0090000000-67e39f66dccaa4f22478	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mukurozidiol 40V, Positive-QTOF	splash10-001i-2191000000-53148137c244da57086a	2021-09-22	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

616063

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1637391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Ngwendson JN, Bedir E, Efange SM, Okunji CO, Iwu MM, Schuster BG, Khan IA: Constituents of Peucedanum zenkeri seeds and their antimicrobial effects. Pharmazie. 2003 Aug;58(8):587-9. [PubMed:12967040 ]
Marumoto S, Miyazawa M: beta-secretase inhibitory effects of furanocoumarins from the root of Angelica dahurica. Phytother Res. 2010 Apr;24(4):510-3. doi: 10.1002/ptr.2967. [PubMed:20041416 ]
Kwon OS, Song YS, Shin KH, Ryu JC: Identification of new urinary metabolites of byakangelicin, a component of Angelicae dahuricae Radix, in rats. Arch Pharm Res. 2003 Aug;26(8):606-11. [PubMed:12967195 ]
Chen Q, Li P, He J, Zhang Z, Liu J: Supercritical fluid extraction for identification and determination of volatile metabolites from Angelica dahurica by GC-MS. J Sep Sci. 2008 Oct;31(18):3218-24. doi: 10.1002/jssc.200800325. [PubMed:18705001 ]
Zhao AH, Yang XB, Yang XW, Zhang YB, Xu W, Liu JX: Biotransformation products of phellopterin by rat liver microsomes and the inhibition on NO production in LPS-activated RAW264.7 cells. J Asian Nat Prod Res. 2012;14(10):956-65. doi: 10.1080/10286020.2012.729506. [PubMed:23046467 ]
Zhang Y, Xu H, Chen X, Chen C, Wang H, Meng F, Yang H, Huang L: Simultaneous quantification of 17 constituents from Yuanhu Zhitong tablet using rapid resolution liquid chromatography coupled with a triple quadrupole electrospray tandem mass spectrometry. J Pharm Biomed Anal. 2011 Nov 1;56(3):497-504. doi: 10.1016/j.jpba.2011.06.008. Epub 2011 Jun 16. [PubMed:21733652 ]
Chen Z, Wang J, Chen D, Fan G, Wu Y: Sodium desoxycholate-assisted capillary electrochromatography with methacrylate ester-based monolithic column on fast separation and determination of coumarin analogs in Angelica dahurica extract. Electrophoresis. 2012 Sep;33(18):2884-91. doi: 10.1002/elps.201200120. Epub 2012 Aug 28. [PubMed:22930555 ]
Song DK, Kim JY, Li G, Lee KS, Seo CS, Yan JJ, Jung JS, Kim HJ, Chang HW, Son JK: Agents protecting against sepsis from the roots of Angelica dahurica. Biol Pharm Bull. 2005 Feb;28(2):380-2. [PubMed:15684506 ]
Chen Y, Fan G, Chen B, Xie Y, Wu H, Wu Y, Yan C, Wang J: Separation and quantitative analysis of coumarin compounds from Angelica dahurica (Fisch. ex Hoffm) Benth. et Hook. f by pressurized capillary electrochromatography. J Pharm Biomed Anal. 2006 Apr 11;41(1):105-16. Epub 2005 Nov 28. [PubMed:16318908 ]
Piao XL, Park IH, Baek SH, Kim HY, Park MK, Park JH: Antioxidative activity of furanocoumarins isolated from Angelicae dahuricae. J Ethnopharmacol. 2004 Aug;93(2-3):243-6. [PubMed:15234759 ]
(). 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

Mukurozidiol → {[3-hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl]oxy}sulfonic 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

Mukurozidiol → 3,4,5-trihydroxy-6-{[3-hydroxy-4-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic acid	details
Mukurozidiol → 3,4,5-trihydroxy-6-{[3-hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Mukurozidiol (HMDB0030651)

MOL for HMDB0030651 (Mukurozidiol)

3D MOL for HMDB0030651 (Mukurozidiol)

3D SDF for HMDB0030651 (Mukurozidiol)

3D-SDF for HMDB0030651 (Mukurozidiol)

PDB for HMDB0030651 (Mukurozidiol)

3D PDB for HMDB0030651 (Mukurozidiol)

SMILES for HMDB0030651 (Mukurozidiol)

INCHI for HMDB0030651 (Mukurozidiol)

Structure for HMDB0030651 (Mukurozidiol)

3D Structure for HMDB0030651 (Mukurozidiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions