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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:58:45 UTC

Update Date

2021-09-26 23:14:28 UTC

HMDB ID

HMDB0257876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-Carboxyethyl hydroxychroman

Description

alpha-Carboxyethyl hydroxychroman belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review a significant number of articles have been published on alpha-Carboxyethyl hydroxychroman. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-carboxyethyl hydroxychroman is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-Carboxyethyl hydroxychroman 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

HMDB0257876
     RDKit          3D
alpha-Carboxyethyl hydroxychroman
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.2433   -1.3356    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.4047   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.7713   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.0274   -0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.5588    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.0268   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.8822   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.1661   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.5603   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.4156    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.5299    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.5597    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.7419    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.8384    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.7538    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.7916    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -2.3807    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -1.2909    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.0839    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.9584   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    2.5230    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.8139   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -1.0289   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.0693   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -2.2473    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -2.1684   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.4345    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.4613    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.5814    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    2.7433    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

  Mrv1652309112120592D          

 16 17  0  0  0  0            999 V2000
    0.9626   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  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  2  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
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257876

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C(O)=O)C1(O)CCC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-8(11(13)14)12(15)7-6-9-4-2-3-5-10(9)16-12/h2-5,8,15H,6-7H2,1H3,(H,13,14)

> <INCHI_KEY>
XBNKMOCPVDBRQW-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.561301168094506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.1993956069999996

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.702484429194863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1015625177250525

> <JCHEM_PKA_STRONGEST_BASIC>
-4.360273905198819

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
57.03820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-3,4-dihydro-1-benzopyran-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257876
     RDKit          3D
alpha-Carboxyethyl hydroxychroman
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.2433   -1.3356    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.4047   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.7713   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.0274   -0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.5588    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.0268   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.8822   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.1661   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.5603   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.4156    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.5299    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.5597    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.7419    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.8384    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.7538    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.7916    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -2.3807    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -1.2909    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.0839    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.9584   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    2.5230    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.8139   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -1.0289   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.0693   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -2.2473    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -2.1684   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.4345    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.4613    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.5814    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    2.7433    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  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       1.797  -4.937   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.710  -4.025   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.236  -5.472   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.700  -2.845   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.183  -2.043   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7   15   16                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14    6                                                       
CONECT   16    6                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0257876
HETATM    1  C1  UNL     1      -2.243  -1.336   0.785  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.311  -0.405  -0.408  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.125   0.771  -0.013  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.173   1.027  -0.650  1.00  0.00           O  
HETATM    5  O2  UNL     1      -2.714   1.559   1.046  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.919   0.027  -0.847  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.120   0.882  -1.954  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.183  -1.166  -1.316  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.996  -1.560  -0.466  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.748  -0.416   0.050  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.106  -0.530   0.233  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.789   0.560   0.720  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.150   1.742   1.022  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.783   1.838   0.832  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.082   0.754   0.344  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.289   0.792   0.133  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.099  -2.381   0.467  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.172  -1.291   1.392  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.372  -1.084   1.435  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.796  -0.958  -1.235  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.048   2.523   1.176  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.325   1.814  -1.622  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.211  -1.029  -2.364  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.844  -2.069  -1.379  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.696  -2.247   0.377  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.682  -2.168  -1.093  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.661  -1.434   0.012  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.864   0.461   0.861  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.722   2.581   1.404  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.242   2.743   1.055  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    6   20
CONECT    3    4    4    5
CONECT    5   21
CONECT    6    7    8   16
CONECT    7   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   11   15
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   14   29
CONECT   14   15   15   30
CONECT   15   16
END

HMDB0257876
     RDKit          3D
alpha-Carboxyethyl hydroxychroman
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.2433   -1.3356    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106   -0.4047   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254    0.7713   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1727    1.0274   -0.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.5588    1.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191    0.0268   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.8822   -1.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832   -1.1661   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -1.5603   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477   -0.4156    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.5299    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    0.5597    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    1.7419    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829    1.8384    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    0.7538    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889    0.7916    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -2.3807    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1716   -1.2909    1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -1.0839    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.9584   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    2.5230    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.8139   -1.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -1.0289   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440   -2.0693   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -2.2473    0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -2.1684   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.4345    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.4613    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    2.5814    1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415    2.7433    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  6  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(2-Hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)propanoate	HMDB

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.24

Monoisotopic Molecular Weight

222.089208931

IUPAC Name

2-(2-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid

Traditional Name

2-(2-hydroxy-3,4-dihydro-1-benzopyran-2-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C(O)=O)C1(O)CCC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C12H14O4/c1-8(11(13)14)12(15)7-6-9-4-2-3-5-10(9)16-12/h2-5,8,15H,6-7H2,1H3,(H,13,14)

InChI Key

XBNKMOCPVDBRQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Benzenoid
Hemiacetal
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	1.46	ALOGPS
logP	2.2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.1	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.04 m³·mol⁻¹	ChemAxon
Polarizability	22.56 Å³	ChemAxon
Number of Rings	2	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]+	144.791	30932474
DeepCCS	[M-H]-	142.433	30932474
DeepCCS	[M-2H]-	176.727	30932474
DeepCCS	[M+Na]+	151.464	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Carboxyethyl hydroxychroman	CC(C(O)=O)C1(O)CCC2=CC=CC=C2O1	3157.6	Standard polar	33892256
alpha-Carboxyethyl hydroxychroman	CC(C(O)=O)C1(O)CCC2=CC=CC=C2O1	1851.0	Standard non polar	33892256
alpha-Carboxyethyl hydroxychroman	CC(C(O)=O)C1(O)CCC2=CC=CC=C2O1	1896.8	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 - alpha-Carboxyethyl hydroxychroman GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-4920000000-18c53a11c10d0f263195	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Carboxyethyl hydroxychroman GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Carboxyethyl hydroxychroman GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Carboxyethyl hydroxychroman GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Carboxyethyl hydroxychroman GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Carboxyethyl hydroxychroman GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Carboxyethyl hydroxychroman GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-Carboxyethyl hydroxychroman 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

11552701

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23497824

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 alpha-Carboxyethyl hydroxychroman (HMDB0257876)

MOL for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

3D MOL for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

3D SDF for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

3D-SDF for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

PDB for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

3D PDB for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

SMILES for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

INCHI for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

Structure for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

3D Structure for HMDB0257876 (alpha-Carboxyethyl hydroxychroman)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra