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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:58:47 UTC

Update Date

2022-03-07 02:54:01 UTC

HMDB ID

HMDB0034186

Secondary Accession Numbers

HMDB34186

Metabolite Identification

Common Name

Morusignin B

Description

Morusignin B belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group. Morusignin B has been detected, but not quantified in, fruits. This could make morusignin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Morusignin B.

Structure

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

HMDB0034186
     RDKit          3D
Morusignin B
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.2992    1.0764    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.2291    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -1.3678   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.4301    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.5532    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.6296    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.3439   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.0599   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.3900   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.7438   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.7821   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.1712   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    0.2365   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.9767   -2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.4056   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -1.1384    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -1.2123    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -1.9328    2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.5547    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.6367    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.2911    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.0268    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.0279    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.7617    2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.9613    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    1.5457   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    1.7425    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -2.3287   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.3094   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -1.2061   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.4532    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.3351    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.5873    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    2.0635   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    1.9586   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    1.4609   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689   -0.3325   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -1.6630    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -2.4469    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.9174    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  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
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  6  1  0
 22 10  1  0
 19 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 24 40  1  0
M  END


  Mrv0541 05061307382D          

 24 26  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 13  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034186

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C2=C(OC3=C(O)C=CC(O)=C3C2=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O6/c1-8(2)3-4-9-12(21)7-13-15(16(9)22)17(23)14-10(19)5-6-11(20)18(14)24-13/h3,5-7,19-22H,4H2,1-2H3

> <INCHI_KEY>
AQSBDDHXYVQYHC-UHFFFAOYSA-N

> <FORMULA>
C18H16O6

> <MOLECULAR_WEIGHT>
328.316

> <EXACT_MASS>
328.094688244

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.71034159931249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,5,8-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
4.773945933

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.44960214475693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3392425688751715

> <JCHEM_PKA_STRONGEST_BASIC>
-4.234549520633455

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
88.98269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,5,8-tetrahydroxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034186
     RDKit          3D
Morusignin B
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.2992    1.0764    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.2291    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -1.3678   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.4301    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.5532    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.6296    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.3439   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.0599   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.3900   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.7438   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.7821   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.1712   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    0.2365   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.9767   -2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.4056   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -1.1384    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -1.2123    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -1.9328    2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.5547    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.6367    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.2911    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.0268    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.0279    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.7617    2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.9613    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    1.5457   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    1.7425    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -2.3287   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.3094   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -1.2061   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.4532    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.3351    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.5873    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    2.0635   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    1.9586   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    1.4609   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689   -0.3325   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -1.6630    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -2.4469    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.9174    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  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
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  6  1  0
 22 10  1  0
 19 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 24 40  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      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7   12   13                                                       
CONECT    8    1    2    3                                                  
CONECT    9    4   12   16                                                  
CONECT   10    5   14   19                                                  
CONECT   11    6   18   20                                                  
CONECT   12    7    9   21                                                  
CONECT   13    7   15   24                                                  
CONECT   14   10   17   18                                                  
CONECT   15   13   16   17                                                  
CONECT   16    9   15   22                                                  
CONECT   17   14   15   23                                                  
CONECT   18   11   14   24                                                  
CONECT   19   10                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   13   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0034186
HETATM    1  C1  UNL     1       5.299   1.076   0.118  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.620  -0.229   0.056  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.410  -1.368  -0.546  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.408  -0.430   0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.491   0.553   1.103  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.162   0.630   0.491  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.968   1.344  -0.656  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.961   2.060  -1.323  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.308   1.390  -1.238  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.389   0.744  -0.704  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.590   0.782  -1.246  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.637   0.171  -0.754  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.879   0.237  -1.353  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.017   0.977  -2.515  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.989  -0.406  -0.841  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.834  -1.138   0.317  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.600  -1.212   0.925  1.00  0.00           C  
HETATM   18  O4  UNL     1      -4.382  -1.933   2.090  1.00  0.00           O  
HETATM   19  C15 UNL     1      -3.490  -0.555   0.390  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.263  -0.637   1.008  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.104  -1.291   2.050  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.191   0.027   0.449  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.072  -0.028   1.038  1.00  0.00           C  
HETATM   24  O6  UNL     1       0.175  -0.762   2.180  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.403   0.961   0.273  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.230   1.546  -0.903  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.966   1.742   0.924  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.029  -2.329  -0.136  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.229  -1.309  -1.639  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.474  -1.206  -0.274  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.969  -1.453   0.405  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.408   0.335   2.191  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.970   1.587   1.077  1.00  0.00           H  
HETATM   34  H10 UNL     1       2.882   2.063  -0.936  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.445   1.959  -2.145  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.235   1.461  -2.921  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.969  -0.332  -1.344  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.664  -1.663   0.768  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.129  -2.447   2.552  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.988  -0.917   2.737  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    4
CONECT    3   28   29   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    7   23
CONECT    7    8    9
CONECT    8   34
CONECT    9   10   10   35
CONECT   10   11   22
CONECT   11   12
CONECT   12   13   13   19
CONECT   13   14   15
CONECT   14   36
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18   19   19
CONECT   18   39
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   23
CONECT   23   24
CONECT   24   40
END

HMDB0034186
     RDKit          3D
Morusignin B
 40 42  0  0  0  0  0  0  0  0999 V2000
    5.2992    1.0764    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199   -0.2291    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -1.3678   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.4301    0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.5532    1.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    0.6296    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684    1.3439   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    2.0599   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3078    1.3900   -1.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.7438   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902    0.7821   -1.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.1712   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8793    0.2365   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.9767   -2.5153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9887   -0.4056   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -1.1384    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -1.2123    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -1.9328    2.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -0.5547    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630   -0.6367    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.2911    2.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.0268    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.0279    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.7617    2.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033    0.9613    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    1.5457   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    1.7425    0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0292   -2.3287   -0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -1.3094   -1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -1.2061   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -1.4532    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    0.3351    2.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    1.5873    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    2.0635   -0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4448    1.9586   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2352    1.4609   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689   -0.3325   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -1.6630    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -2.4469    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.9174    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  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
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23  6  1  0
 22 10  1  0
 19 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5,8-Tetrahydroxy-2-(3-methyl-2-butenyl)xanthone	HMDB

Chemical Formula

C₁₈H₁₆O₆

Average Molecular Weight

328.316

Monoisotopic Molecular Weight

328.094688244

IUPAC Name

1,3,5,8-tetrahydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

Traditional Name

1,3,5,8-tetrahydroxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one

CAS Registry Number

127716-76-1

SMILES

CC(C)=CCC1=C(O)C2=C(OC3=C(O)C=CC(O)=C3C2=O)C=C1O

InChI Identifier

InChI=1S/C18H16O6/c1-8(2)3-4-9-12(21)7-13-15(16(9)22)17(23)14-10(19)5-6-11(20)18(14)24-13/h3,5-7,19-22H,4H2,1-2H3

InChI Key

AQSBDDHXYVQYHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-prenylated xanthones. These are organic compounds containing a C5-isoprenoid group linked to a xanthone moiety at the 2-position. Xanthone is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring that carries a ketone group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2-prenylated xanthones

Alternative Parents

Substituents

2-prenylated xanthone
Chromone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034186)

Cellular substructure

Membrane (HMDB: HMDB0034186)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034186)

Source

Exogenous

Food

Food (HMDB: HMDB0034186)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034186)

Not Available

Nutrient (HMDB: HMDB0034186)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	259 - 261 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.026 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	0.084 g/L	ALOGPS
logP	2.92	ALOGPS
logP	4.77	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.34	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.98 m³·mol⁻¹	ChemAxon
Polarizability	33.71 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]+	179.152	31661259
DarkChem	[M-H]-	175.796	31661259
DeepCCS	[M+H]+	175.524	30932474
DeepCCS	[M-H]-	173.166	30932474
DeepCCS	[M-2H]-	207.173	30932474
DeepCCS	[M+Na]+	182.511	30932474
AllCCS	[M+H]+	176.0	32859911
AllCCS	[M+H-H2O]+	172.6	32859911
AllCCS	[M+NH4]+	179.1	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	176.5	32859911
AllCCS	[M+Na-2H]-	175.8	32859911
AllCCS	[M+HCOO]-	175.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morusignin B	CC(C)=CCC1=C(O)C2=C(OC3=C(O)C=CC(O)=C3C2=O)C=C1O	4940.3	Standard polar	33892256
Morusignin B	CC(C)=CCC1=C(O)C2=C(OC3=C(O)C=CC(O)=C3C2=O)C=C1O	2941.1	Standard non polar	33892256
Morusignin B	CC(C)=CCC1=C(O)C2=C(OC3=C(O)C=CC(O)=C3C2=O)C=C1O	3113.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morusignin B,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	3135.1	Semi standard non polar	33892256
Morusignin B,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=CC(O)=C3C(=O)C2=C1O	3204.9	Semi standard non polar	33892256
Morusignin B,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	3227.2	Semi standard non polar	33892256
Morusignin B,1TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O	3188.6	Semi standard non polar	33892256
Morusignin B,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	3059.0	Semi standard non polar	33892256
Morusignin B,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	3077.3	Semi standard non polar	33892256
Morusignin B,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3086.1	Semi standard non polar	33892256
Morusignin B,2TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=CC(O)=C3C(=O)C2=C1O	3115.6	Semi standard non polar	33892256
Morusignin B,2TMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	3169.7	Semi standard non polar	33892256
Morusignin B,2TMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	3119.7	Semi standard non polar	33892256
Morusignin B,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C	3011.3	Semi standard non polar	33892256
Morusignin B,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3012.0	Semi standard non polar	33892256
Morusignin B,3TMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3058.5	Semi standard non polar	33892256
Morusignin B,3TMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O	3101.4	Semi standard non polar	33892256
Morusignin B,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C2OC3=C(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C	3069.7	Semi standard non polar	33892256
Morusignin B,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3384.9	Semi standard non polar	33892256
Morusignin B,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3C(=O)C2=C1O	3455.9	Semi standard non polar	33892256
Morusignin B,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3444.5	Semi standard non polar	33892256
Morusignin B,1TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O	3412.5	Semi standard non polar	33892256
Morusignin B,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3533.7	Semi standard non polar	33892256
Morusignin B,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3573.8	Semi standard non polar	33892256
Morusignin B,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3562.3	Semi standard non polar	33892256
Morusignin B,2TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3C(=O)C2=C1O	3585.8	Semi standard non polar	33892256
Morusignin B,2TBDMS,isomer #5	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3640.2	Semi standard non polar	33892256
Morusignin B,2TBDMS,isomer #6	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3564.6	Semi standard non polar	33892256
Morusignin B,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3699.0	Semi standard non polar	33892256
Morusignin B,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3722.3	Semi standard non polar	33892256
Morusignin B,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3736.3	Semi standard non polar	33892256
Morusignin B,3TBDMS,isomer #4	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O	3808.2	Semi standard non polar	33892256
Morusignin B,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C2OC3=C(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2=C1O[Si](C)(C)C(C)(C)C	3909.0	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 - Morusignin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6w-3195000000-591d7f8d8806455ad420	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morusignin B GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-2100059000-8d28e2ea109177dfa33d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morusignin B 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 - Morusignin B 10V, Positive-QTOF	splash10-004i-0029000000-e903c360e8dfaad63273	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 20V, Positive-QTOF	splash10-0100-3095000000-1ca4b34c67940729f73f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 40V, Positive-QTOF	splash10-0uxr-4960000000-567e97e55049a2bd9368	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 10V, Negative-QTOF	splash10-004i-0009000000-fffc52a7bdd46c804ba5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 20V, Negative-QTOF	splash10-004i-0239000000-739ec72fd908fe989cb1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 40V, Negative-QTOF	splash10-0pbi-2920000000-ed060c0fa56b27a0e667	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 10V, Positive-QTOF	splash10-00di-0090000000-8cde6b6a3fc93e549c09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 20V, Positive-QTOF	splash10-00di-0090000000-6be401317c152a4e349f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 40V, Positive-QTOF	splash10-0ck9-0690000000-7bcf1127cdea009b77dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 10V, Negative-QTOF	splash10-004i-0009000000-0447e52768356e443881	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 20V, Negative-QTOF	splash10-004i-0019000000-4b4146340885f2684d36	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morusignin B 40V, Negative-QTOF	splash10-057l-4952000000-2a9e92c02daf38a7e05c	2021-09-24	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

FDB012479

KNApSAcK ID

C00037515

Chemspider ID

10219125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14492422

PDB ID

Not Available

ChEBI ID

174399

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1841021

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Morusignin B (HMDB0034186)

MOL for HMDB0034186 (Morusignin B)

3D MOL for HMDB0034186 (Morusignin B)

3D SDF for HMDB0034186 (Morusignin B)

3D-SDF for HMDB0034186 (Morusignin B)

PDB for HMDB0034186 (Morusignin B)

3D PDB for HMDB0034186 (Morusignin B)

SMILES for HMDB0034186 (Morusignin B)

INCHI for HMDB0034186 (Morusignin B)

Structure for HMDB0034186 (Morusignin B)

3D Structure for HMDB0034186 (Morusignin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra