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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:55:49 UTC

Update Date

2022-11-23 22:29:19 UTC

HMDB ID

HMDB0258408

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Sparstolonin B

Description

Sparstolonin B, also known as SSNB CPD, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Based on a literature review a significant number of articles have been published on Sparstolonin B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sparstolonin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sparstolonin B is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258408
     RDKit          3D
sparstolonin B
 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.4889    0.8374   -0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.1602   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -1.2303   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.9562   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2934   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.9696   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.4365    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.2041    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.5968    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.2260    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    0.4072    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.5320    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.0469    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.7137    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    2.0893    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.7545   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.1938   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.9608   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    0.8329   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    0.0763   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -1.7012   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -3.0330   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -3.2778    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.2396    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.4111    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.5980    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    2.6527    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    2.9916    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 20  5  2  0
 13  7  1  0
 20 14  1  0
  3 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 18 28  1  0
M  END

  Mrv1652309112121562D          

 20 23  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.4289    0.8250    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
    2.1434   -0.4125    0.0000 O   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
    0.0000   -0.0000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258408

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C2C(=O)C=CC3=C2C(=CO1)C1=C(O3)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H8O5/c16-7-1-3-11-8(5-7)9-6-19-15(18)14-10(17)2-4-12(20-11)13(9)14/h1-6,16,18H

> <INCHI_KEY>
KUPDHLFGNQEASI-UHFFFAOYSA-N

> <FORMULA>
C15H8O5

> <MOLECULAR_WEIGHT>
268.224

> <EXACT_MASS>
268.037173358

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.649909417846732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,14-dihydroxy-8,15-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9(17),10,13-heptaen-12-one

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.7115673786666665

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.054815686208299

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.5951459492052855

> <JCHEM_PKA_STRONGEST_BASIC>
1.761994539297725

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
81.93819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,14-dihydroxy-8,15-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9(17),10,13-heptaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258408
     RDKit          3D
sparstolonin B
 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.4889    0.8374   -0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.1602   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -1.2303   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.9562   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2934   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.9696   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.4365    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.2041    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.5968    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.2260    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    0.4072    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.5320    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.0469    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.7137    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    2.0893    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.7545   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.1938   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.9608   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    0.8329   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    0.0763   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -1.7012   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -3.0330   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -3.2778    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.2396    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.4111    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.5980    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    2.6527    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    2.9916    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 20  5  2  0
 13  7  1  0
 20 14  1  0
  3 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 18 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14    3                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   11                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0258408
HETATM    1  O1  UNL     1      -4.489   0.837  -0.224  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.455   0.160  -0.174  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.516  -1.230  -0.182  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.348  -1.956  -0.126  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.122  -1.293  -0.062  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.001  -1.970  -0.008  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.178  -1.437   0.053  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.317  -2.204   0.108  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.577  -1.597   0.173  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.690  -0.226   0.183  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.913   0.407   0.247  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.530   0.532   0.127  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.299  -0.047   0.064  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.134   0.714   0.008  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.214   2.089   0.016  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.926   2.754  -0.039  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.104   2.194  -0.100  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.259   2.961  -0.155  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.232   0.833  -0.111  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.085   0.076  -0.056  1.00  0.00           C  
HETATM   21  H1  UNL     1      -4.499  -1.701  -0.233  1.00  0.00           H  
HETATM   22  H2  UNL     1      -2.420  -3.033  -0.133  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.234  -3.278   0.100  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.444  -2.240   0.214  1.00  0.00           H  
HETATM   25  H5  UNL     1       5.026   1.411   0.256  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.670   1.598   0.138  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.116   2.653   0.063  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.887   2.992   0.632  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   20   20
CONECT    6    7
CONECT    7    8    8   13
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   12
CONECT   11   25
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   27
CONECT   16   17
CONECT   17   18   19   19
CONECT   18   28
CONECT   19   20
END

HMDB0258408
     RDKit          3D
sparstolonin B
 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.4889    0.8374   -0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553    0.1602   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163   -1.2303   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.9562   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.2934   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -1.9696   -0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -1.4365    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -2.2041    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -1.5968    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.2260    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    0.4072    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304    0.5320    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -0.0469    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1342    0.7137    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    2.0893    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.7545   -0.0388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    2.1938   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    2.9608   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2317    0.8329   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855    0.0763   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4991   -1.7012   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -3.0330   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -3.2778    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.2396    0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.4111    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6699    1.5980    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    2.6527    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    2.9916    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19  2  1  0
 20  5  2  0
 13  7  1  0
 20 14  1  0
  3 21  1  0
  4 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 18 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SSNB CPD	HMDB

Chemical Formula

C₁₅H₈O₅

Average Molecular Weight

268.224

Monoisotopic Molecular Weight

268.037173358

IUPAC Name

4,14-dihydroxy-8,15-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9(17),10,13-heptaen-12-one

Traditional Name

4,14-dihydroxy-8,15-dioxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,9(17),10,13-heptaen-12-one

CAS Registry Number

Not Available

SMILES

OC1=C2C(=O)C=CC3=C2C(=CO1)C1=C(O3)C=CC(O)=C1

InChI Identifier

InChI=1S/C15H8O5/c16-7-1-3-11-8(5-7)9-6-19-15(18)14-10(17)2-4-12(20-11)13(9)14/h1-6,16,18H

InChI Key

KUPDHLFGNQEASI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
2-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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
logP	2.11	ALOGPS
logP	1.71	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	5.6	ChemAxon
pKa (Strongest Basic)	1.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	81.94 m³·mol⁻¹	ChemAxon
Polarizability	25.65 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.393	30932474
DeepCCS	[M-H]-	163.035	30932474
DeepCCS	[M-2H]-	196.211	30932474
DeepCCS	[M+Na]+	171.486	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
sparstolonin B	OC1=C2C(=O)C=CC3=C2C(=CO1)C1=C(O3)C=CC(O)=C1	4180.0	Standard polar	33892256
sparstolonin B	OC1=C2C(=O)C=CC3=C2C(=CO1)C1=C(O3)C=CC(O)=C1	2614.4	Standard non polar	33892256
sparstolonin B	OC1=C2C(=O)C=CC3=C2C(=CO1)C1=C(O3)C=CC(O)=C1	2818.8	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 - Sparstolonin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-0090000000-8c6b2d7ccc465c56aae6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparstolonin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparstolonin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparstolonin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparstolonin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparstolonin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparstolonin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sparstolonin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

115040286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135659042

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Sparstolonin B (HMDB0258408)

MOL for HMDB0258408 (Sparstolonin B)

3D MOL for HMDB0258408 (Sparstolonin B)

3D SDF for HMDB0258408 (Sparstolonin B)

3D-SDF for HMDB0258408 (Sparstolonin B)

PDB for HMDB0258408 (Sparstolonin B)

3D PDB for HMDB0258408 (Sparstolonin B)

SMILES for HMDB0258408 (Sparstolonin B)

INCHI for HMDB0258408 (Sparstolonin B)

Structure for HMDB0258408 (Sparstolonin B)

3D Structure for HMDB0258408 (Sparstolonin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra