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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:18:58 UTC

Update Date

2021-09-26 23:01:42 UTC

HMDB ID

HMDB0250312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cladosporin

Description

Asperentin, also known as cladosporin, belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups. Based on a literature review very few articles have been published on Asperentin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cladosporin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cladosporin 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

HMDB0250312
     RDKit          3D
Cladosporin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -4.3477    1.3445   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -0.0930   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.0025    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -0.9344    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.0003    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.2881   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.6622   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    0.6960   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.6137   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.4330   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -1.2227   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.0248   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -1.8148   -1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -0.0527    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.7243    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    1.7088    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.5427    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    1.4312    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.3144    1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    1.2063    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.3747   -1.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.7726   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.3942    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    2.0195   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -0.3850   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -0.6018    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -2.0123    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.6857    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.9651    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.0468    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.2992    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -1.3045   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    1.6949   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    0.3145   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4002   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -1.3712   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.1089   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -2.0062   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -2.6694   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    0.1085    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    1.8824    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21  2  1  0
 20  8  1  0
 17 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
M  END


  Mrv1533004231518592D          

 21 23  0  0  0  0            999 V2000
   -1.4289   -2.4750    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -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
    0.7145   -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
    2.1434   -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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289   -1.6500    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   -1.2375    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
  6 21  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250312

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC(CC2CC3=CC(O)=CC(O)=C3C(=O)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3

> <INCHI_KEY>
WOMKDMUZNBFXKG-UHFFFAOYSA-N

> <FORMULA>
C16H20O5

> <MOLECULAR_WEIGHT>
292.331

> <EXACT_MASS>
292.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.263606459614877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-dihydroxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-one

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.25894017

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.35801693365849

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50958170683555

> <JCHEM_PKA_STRONGEST_BASIC>
-4.010522392333969

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
77.1648

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cladosporin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250312
     RDKit          3D
Cladosporin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -4.3477    1.3445   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -0.0930   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.0025    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -0.9344    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.0003    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.2881   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.6622   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    0.6960   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.6137   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.4330   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -1.2227   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.0248   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -1.8148   -1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -0.0527    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.7243    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    1.7088    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.5427    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    1.4312    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.3144    1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    1.2063    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.3747   -1.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.7726   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.3942    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    2.0195   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -0.3850   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -0.6018    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -2.0123    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.6857    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.9651    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.0468    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.2992    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -1.3045   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    1.6949   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    0.3145   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4002   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -1.3712   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.1089   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -2.0062   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -2.6694   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    0.1085    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    1.8824    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21  2  1  0
 20  8  1  0
 17 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334  -2.310   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
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    8                                                       
CONECT   21    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0250312
HETATM    1  C1  UNL     1      -4.348   1.345  -0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.158  -0.093  -0.580  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.266  -1.003   0.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.993  -0.934   1.418  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.966  -0.000   0.819  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.849  -0.288  -0.638  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.968   0.662  -1.391  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.455   0.696  -0.906  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.154  -0.614  -0.994  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.570  -0.433  -0.613  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.588  -1.223  -1.122  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.891  -1.025  -0.720  1.00  0.00           C  
HETATM   13  O1  UNL     1       5.913  -1.815  -1.228  1.00  0.00           O  
HETATM   14  C13 UNL     1       5.252  -0.053   0.190  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.227   0.724   0.686  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.526   1.709   1.596  1.00  0.00           O  
HETATM   17  C15 UNL     1       2.902   0.543   0.294  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.860   1.431   0.856  1.00  0.00           C  
HETATM   19  O3  UNL     1       2.185   2.314   1.686  1.00  0.00           O  
HETATM   20  O4  UNL     1       0.563   1.206   0.404  1.00  0.00           O  
HETATM   21  O5  UNL     1      -3.044  -0.375  -1.311  1.00  0.00           O  
HETATM   22  H1  UNL     1      -5.314   1.773  -0.620  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.485   1.394   0.899  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.561   2.020  -0.568  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.047  -0.385  -1.216  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.147  -0.602   1.222  1.00  0.00           H  
HETATM   27  H6  UNL     1      -4.502  -2.012   0.263  1.00  0.00           H  
HETATM   28  H7  UNL     1      -3.154  -0.686   2.497  1.00  0.00           H  
HETATM   29  H8  UNL     1      -2.536  -1.965   1.406  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.118   1.047   1.084  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.984  -0.299   1.292  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.362  -1.305  -0.729  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.339   1.695  -1.413  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.940   0.314  -2.449  1.00  0.00           H  
HETATM   35  H14 UNL     1       0.975   1.400  -1.587  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.745  -1.371  -0.260  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.045  -1.109  -1.983  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.337  -2.006  -1.849  1.00  0.00           H  
HETATM   39  H18 UNL     1       6.149  -2.669  -0.737  1.00  0.00           H  
HETATM   40  H19 UNL     1       6.274   0.109   0.511  1.00  0.00           H  
HETATM   41  H20 UNL     1       5.469   1.882   1.914  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   21   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   21   32
CONECT    7    8   33   34
CONECT    8    9   20   35
CONECT    9   10   36   37
CONECT   10   11   11   17
CONECT   11   12   38
CONECT   12   13   14   14
CONECT   13   39
CONECT   14   15   40
CONECT   15   16   17   17
CONECT   16   41
CONECT   17   18
CONECT   18   19   19   20
END

HMDB0250312
     RDKit          3D
Cladosporin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -4.3477    1.3445   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1585   -0.0930   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.0025    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9931   -0.9344    1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -0.0003    0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.2881   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    0.6622   -1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    0.6960   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -0.6137   -0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -0.4330   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5883   -1.2227   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913   -1.0248   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -1.8148   -1.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518   -0.0527    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    0.7243    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    1.7088    1.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.5427    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605    1.4312    0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    2.3144    1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    1.2063    0.4036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.3747   -1.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    1.7726   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    1.3942    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5610    2.0195   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474   -0.3850   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1466   -0.6018    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016   -2.0123    0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.6857    2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -1.9651    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.0468    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.2992    1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -1.3045   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3389    1.6949   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    0.3145   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.4002   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -1.3712   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.1089   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366   -2.0062   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -2.6694   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2744    0.1085    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694    1.8824    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21  2  1  0
 20  8  1  0
 17 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydro-6,8-dihydroxy-3-(6-methyltetrahydropyran- 2-ylmethyl)isocoumarin	MeSH
Cladosporin	MeSH
Isocladosporin	MeSH

Chemical Formula

C₁₆H₂₀O₅

Average Molecular Weight

292.331

Monoisotopic Molecular Weight

292.131073744

IUPAC Name

6,8-dihydroxy-3-[(6-methyloxan-2-yl)methyl]-3,4-dihydro-1H-2-benzopyran-1-one

Traditional Name

cladosporin

CAS Registry Number

Not Available

SMILES

CC1CCCC(CC2CC3=CC(O)=CC(O)=C3C(=O)O2)O1

InChI Identifier

InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3

InChI Key

WOMKDMUZNBFXKG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Dihydroxybenzoic acid
Benzopyran
Isochromane
2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
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)

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	2.4	ALOGPS
logP	3.26	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.16 m³·mol⁻¹	ChemAxon
Polarizability	31.26 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
DeepCCS	[M+H]+	172.674	30932474
DeepCCS	[M-H]-	170.273	30932474
DeepCCS	[M-2H]-	203.695	30932474
DeepCCS	[M+Na]+	179.628	30932474
AllCCS	[M+H]+	172.1	32859911
AllCCS	[M+H-H2O]+	168.5	32859911
AllCCS	[M+NH4]+	175.4	32859911
AllCCS	[M+Na]+	176.4	32859911
AllCCS	[M-H]-	175.4	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cladosporin	CC1CCCC(CC2CC3=CC(O)=CC(O)=C3C(=O)O2)O1	3518.8	Standard polar	33892256
Cladosporin	CC1CCCC(CC2CC3=CC(O)=CC(O)=C3C(=O)O2)O1	2559.1	Standard non polar	33892256
Cladosporin	CC1CCCC(CC2CC3=CC(O)=CC(O)=C3C(=O)O2)O1	2754.7	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 - Cladosporin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdj-9140000000-892f5be8ee0aa0e0b9f8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cladosporin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cladosporin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cladosporin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cladosporin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cladosporin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cladosporin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cladosporin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Cladosporin 10V, Positive-QTOF	splash10-0006-0090000000-4ecdd33633fb0572d09a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cladosporin 20V, Positive-QTOF	splash10-0007-0090000000-2093036e7dc0ee91cbf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cladosporin 40V, Positive-QTOF	splash10-0api-9210000000-d8b5221309b6bb8d7ff0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cladosporin 10V, Negative-QTOF	splash10-0006-0090000000-449d8dac8f57e9af1426	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cladosporin 20V, Negative-QTOF	splash10-0006-0490000000-080ec8f903eebc644681	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cladosporin 40V, Negative-QTOF	splash10-0kmm-2970000000-59c244ce46decd4d0eba	2021-10-12	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

C00018823

Chemspider ID

34206

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

37269

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 Cladosporin (HMDB0250312)

MOL for HMDB0250312 (Cladosporin)

3D MOL for HMDB0250312 (Cladosporin)

3D SDF for HMDB0250312 (Cladosporin)

3D-SDF for HMDB0250312 (Cladosporin)

PDB for HMDB0250312 (Cladosporin)

3D PDB for HMDB0250312 (Cladosporin)

SMILES for HMDB0250312 (Cladosporin)

INCHI for HMDB0250312 (Cladosporin)

Structure for HMDB0250312 (Cladosporin)

3D Structure for HMDB0250312 (Cladosporin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra