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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:15:11 UTC

Update Date

2021-09-26 23:06:04 UTC

HMDB ID

HMDB0253076

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hematein

Description

Hematein belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. Based on a literature review a significant number of articles have been published on Hematein. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hematein is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hematein 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

HMDB0253076
     RDKit          3D
Hematein
 34 37  0  0  0  0  0  0  0  0999 V2000
   -4.9876    2.2100    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    1.6910    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    2.4522    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    1.8424    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.3794    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2419    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.2640    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.4340    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    1.6034    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    2.7617    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5810   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.7632   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.5907   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.7569   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.9294   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.7191    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.1162    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.3633   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.7760    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.3834    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.2264    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -0.5210    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    3.5372   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    2.4036   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.2317    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    3.5540    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.0348   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -1.3846   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.0195   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -2.8622   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -2.8510    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -3.4410   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.1578   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.8563   -0.3057 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 20  5  1  0
 16  6  1  0
 14  7  1  0
  3 23  1  0
  4 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 22 34  1  0
M  END

  Mrv1652309112113152D          

 22 25  0  0  0  0            999 V2000
    0.2029   -3.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709   -3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -3.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802   -2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5962   -1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -2.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -3.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -1.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4593   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -1.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -2.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -4.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -4.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -3.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -4.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -3.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -2.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  5 21  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253076

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C2C(CC3(O)COC4=C(O)C(=O)C=CC4=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2

> <INCHI_KEY>
HNNSUZPWERIYIL-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.266

> <EXACT_MASS>
300.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.232534729049423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,10,14,15-tetrahydroxy-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,3,6,12,14,16-hexaen-5-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.2130684573333334

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.57717685974556

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.323547227381079

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6096036830424385

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
80.0584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10,14,15-tetrahydroxy-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,3,6,12,14,16-hexaen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253076
     RDKit          3D
Hematein
 34 37  0  0  0  0  0  0  0  0999 V2000
   -4.9876    2.2100    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    1.6910    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    2.4522    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    1.8424    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.3794    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2419    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.2640    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.4340    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    1.6034    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    2.7617    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5810   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.7632   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.5907   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.7569   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.9294   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.7191    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.1162    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.3633   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.7760    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.3834    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.2264    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -0.5210    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    3.5372   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    2.4036   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.2317    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    3.5540    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.0348   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -1.3846   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.0195   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -2.8622   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -2.8510    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -3.4410   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.1578   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.8563   -0.3057 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 20  5  1  0
 16  6  1  0
 14  7  1  0
  3 23  1  0
  4 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 22 34  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       0.379  -7.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.319  -6.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.806  -5.674   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.203  -4.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.113  -3.098   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.374  -3.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.771  -4.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.143  -5.687   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.581  -5.137   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.823  -3.616   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.262  -3.066   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.457  -4.036   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.896  -3.486   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.215  -5.557   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.777  -6.107   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.534  -7.628   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.096  -8.178   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.900  -7.208   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.500  -8.695   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.411  -6.527   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.510  -1.610   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.690  -3.786   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    8    1   19                                             
CONECT   19   18                                                            
CONECT   20   14                                                            
CONECT   21    5                                                            
CONECT   22    4                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0253076
HETATM    1  O1  UNL     1      -4.988   2.210   0.272  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.852   1.691   0.229  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.624   2.452   0.053  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.453   1.842   0.017  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.383   0.379   0.156  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.230  -0.242   0.182  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.167   0.264   0.101  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.765   1.434   0.469  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.125   1.603   0.236  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.809   2.762   0.578  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.869   0.581  -0.370  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.207   0.763  -0.594  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.256  -0.591  -0.733  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.915  -0.757  -0.502  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.039  -1.929  -0.747  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.139  -1.719   0.234  1.00  0.00           C  
HETATM   17  O4  UNL     1       0.212  -2.116   1.512  1.00  0.00           O  
HETATM   18  C14 UNL     1      -1.370  -2.363  -0.277  1.00  0.00           C  
HETATM   19  O5  UNL     1      -2.468  -1.776   0.454  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.633  -0.383   0.332  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.769   0.226   0.365  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.951  -0.521   0.535  1.00  0.00           O  
HETATM   23  H1  UNL     1      -2.732   3.537  -0.044  1.00  0.00           H  
HETATM   24  H2  UNL     1      -0.566   2.404  -0.142  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.252   2.232   0.961  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.372   3.554   1.017  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.743   0.035  -1.027  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.810  -1.385  -1.198  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.654  -2.019  -1.759  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.562  -2.862  -0.464  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.334  -2.851   1.863  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.369  -3.441  -0.042  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.466  -2.158  -1.361  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.432  -0.856  -0.306  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4    4   23
CONECT    4    5   24
CONECT    5    6    6   20
CONECT    6    7   16
CONECT    7    8    8   14
CONECT    8    9   25
CONECT    9   10   11   11
CONECT   10   26
CONECT   11   12   13
CONECT   12   27
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   16   29   30
CONECT   16   17   18
CONECT   17   31
CONECT   18   19   32   33
CONECT   19   20
CONECT   20   21   21
CONECT   21   22
CONECT   22   34
END

HMDB0253076
     RDKit          3D
Hematein
 34 37  0  0  0  0  0  0  0  0999 V2000
   -4.9876    2.2100    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    1.6910    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    2.4522    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    1.8424    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834    0.3794    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2419    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.2640    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.4340    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    1.6034    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094    2.7617    0.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.5810   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.7632   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564   -0.5907   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -0.7569   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -1.9294   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -1.7191    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2123   -2.1162    1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.3633   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685   -1.7760    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6328   -0.3834    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.2264    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507   -0.5210    0.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    3.5372   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5664    2.4036   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.2317    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    3.5540    1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7431    0.0348   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   -1.3846   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540   -2.0195   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -2.8622   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -2.8510    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -3.4410   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -2.1578   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315   -0.8563   -0.3057 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 20  5  1  0
 16  6  1  0
 14  7  1  0
  3 23  1  0
  4 24  1  0
  8 25  1  0
 10 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 18 33  1  0
 22 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂O₆

Average Molecular Weight

300.266

Monoisotopic Molecular Weight

300.063388106

IUPAC Name

6,10,14,15-tetrahydroxy-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,3,6,12,14,16-hexaen-5-one

Traditional Name

6,10,14,15-tetrahydroxy-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,3,6,12,14,16-hexaen-5-one

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C2C(CC3(O)COC4=C(O)C(=O)C=CC4=C23)=C1

InChI Identifier

InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2

InChI Key

HNNSUZPWERIYIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyran
Tertiary alcohol
Vinylogous ester
Ketone
Cyclic ketone
Oxacycle
Polyol
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
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	0.68	ALOGPS
logP	0.21	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	8.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	80.06 m³·mol⁻¹	ChemAxon
Polarizability	29.23 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-2H]-	204.862	30932474
DeepCCS	[M+Na]+	181.043	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hematein	OC1=C(O)C=C2C(CC3(O)COC4=C(O)C(=O)C=CC4=C23)=C1	4643.1	Standard polar	33892256
Hematein	OC1=C(O)C=C2C(CC3(O)COC4=C(O)C(=O)C=CC4=C23)=C1	2675.3	Standard non polar	33892256
Hematein	OC1=C(O)C=C2C(CC3(O)COC4=C(O)C(=O)C=CC4=C23)=C1	2903.3	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 - Hematein GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-0390000000-aeb483e6bce77b0c70d1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hematein GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-04	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 - Hematein 10V, Positive-QTOF	splash10-0udi-0009000000-545fc7c692e0abcd7966	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematein 20V, Positive-QTOF	splash10-0udi-0029000000-4c9b2b06444b7d6d6dc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematein 40V, Positive-QTOF	splash10-004i-0920000000-bd838b3350d5b73b05bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematein 10V, Negative-QTOF	splash10-0002-0090000000-fb4a565723d52a1e4624	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematein 20V, Negative-QTOF	splash10-0002-0090000000-2fa2a20a663768c0c044	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hematein 40V, Negative-QTOF	splash10-06te-0190000000-69c0b2d353654157e110	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

Not Available

Chemspider ID

24818439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hematein

METLIN ID

Not Available

PubChem Compound

135403802

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 Hematein (HMDB0253076)

MOL for HMDB0253076 (Hematein)

3D MOL for HMDB0253076 (Hematein)

3D SDF for HMDB0253076 (Hematein)

3D-SDF for HMDB0253076 (Hematein)

PDB for HMDB0253076 (Hematein)

3D PDB for HMDB0253076 (Hematein)

SMILES for HMDB0253076 (Hematein)

INCHI for HMDB0253076 (Hematein)

Structure for HMDB0253076 (Hematein)

3D Structure for HMDB0253076 (Hematein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra