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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:21:44 UTC

Update Date

2021-09-26 23:00:40 UTC

HMDB ID

HMDB0249658

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carboxyethyl-hydroxychroman

Description

Carboxyethyl-hydroxychroman, also known as cehc CPD, 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 Carboxyethyl-hydroxychroman. This compound has been identified in human blood as reported by (PMID: 31557052 ). Carboxyethyl-hydroxychroman is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 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

HMDB0249658
     RDKit          3D
Carboxyethyl-hydroxychroman
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.1688    0.5652   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.4964   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4332   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.5313    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -0.2447    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.0075    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    1.1344   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.1403   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.6415   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.5810   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -0.5949   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.4217   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    1.4570    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.4717    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.4403    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.3895    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.8009    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.7062    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.5257   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -1.1698    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.5488    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    1.9264   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.8925   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -2.0137   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -2.1218   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.4178    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -1.4226   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    0.3997   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    2.2406    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    2.2707    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 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


  Mrv1652309112108222D          

 16 17  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    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 O   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
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -0.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249658

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1(O)CCC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c13-11(14)6-8-12(15)7-5-9-3-1-2-4-10(9)16-12/h1-4,15H,5-8H2,(H,13,14)

> <INCHI_KEY>
BXPNBLFBKXWVDG-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.24

> <EXACT_MASS>
222.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.776521154306238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.7163690676666663

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.902034341299117

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.219275925354198

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166526730623187

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
57.329100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249658
     RDKit          3D
Carboxyethyl-hydroxychroman
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.1688    0.5652   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.4964   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4332   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.5313    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -0.2447    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.0075    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    1.1344   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.1403   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.6415   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.5810   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -0.5949   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.4217   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    1.4570    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.4717    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.4403    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.3895    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.8009    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.7062    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.5257   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -1.1698    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.5488    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    1.9264   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.8925   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -2.0137   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -2.1218   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.4178    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -1.4226   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    0.3997   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    2.2406    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    2.2707    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 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       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.205  -0.716   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.021  -2.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.561  -1.969   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.377  -3.274   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -3.284  -0.609   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.518   0.536   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   11   16                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5    1                                                  
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0249658
HETATM    1  O1  UNL     1       3.169   0.565  -1.969  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.632   0.496  -0.810  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.575   1.433  -0.429  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.203  -0.531   0.119  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.985  -0.245   0.930  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.733   0.007   0.139  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.982   1.134  -0.675  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.347  -1.140  -0.732  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.062  -1.642  -0.533  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.031  -0.581  -0.173  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.346  -0.595  -0.630  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.176   0.422  -0.245  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.771   1.457   0.574  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.469   1.472   1.028  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.599   0.440   0.647  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.278   0.389   1.064  1.00  0.00           O  
HETATM   17  H1  UNL     1       4.496   1.801   0.527  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.034  -0.706   0.845  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.032  -1.526  -0.380  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.790  -1.170   1.542  1.00  0.00           H  
HETATM   21  H5  UNL     1       2.160   0.549   1.694  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.030   1.926  -0.054  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.442  -0.893  -1.825  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.048  -2.014  -0.578  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.436  -2.122  -1.484  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.075  -2.418   0.259  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.623  -1.423  -1.270  1.00  0.00           H  
HETATM   28  H12 UNL     1      -5.212   0.400  -0.614  1.00  0.00           H  
HETATM   29  H13 UNL     1      -4.468   2.241   0.853  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.111   2.271   1.677  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   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

HMDB0249658
     RDKit          3D
Carboxyethyl-hydroxychroman
 30 31  0  0  0  0  0  0  0  0999 V2000
    3.1688    0.5652   -1.9692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.4964   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4332   -0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -0.5313    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850   -0.2447    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.0075    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9820    1.1344   -0.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -1.1403   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.6415   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -0.5810   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456   -0.5949   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    0.4217   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    1.4570    0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4685    1.4717    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    0.4403    0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.3895    1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    1.8009    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335   -0.7062    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.5257   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898   -1.1698    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    0.5488    1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    1.9264   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.8925   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -2.0137   -0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -2.1218   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747   -2.4178    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6232   -1.4226   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2120    0.3997   -0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685    2.2406    0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    2.2707    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  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
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
CEHC CPD	HMDB

Chemical Formula

C₁₂H₁₄O₄

Average Molecular Weight

222.24

Monoisotopic Molecular Weight

222.089208931

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1(O)CCC2=CC=CC=C2O1

InChI Identifier

InChI=1S/C12H14O4/c13-11(14)6-8-12(15)7-5-9-3-1-2-4-10(9)16-12/h1-4,15H,5-8H2,(H,13,14)

InChI Key

BXPNBLFBKXWVDG-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	1.28	ALOGPS
logP	1.72	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-4.2	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	3	ChemAxon
Refractivity	57.33 m³·mol⁻¹	ChemAxon
Polarizability	22.78 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]+	144.007	30932474
DeepCCS	[M-H]-	141.649	30932474
DeepCCS	[M-2H]-	176.844	30932474
DeepCCS	[M+Na]+	152.198	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.8518 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.97 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1786.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	339.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	146.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	196.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	468.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	510.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	89.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	989.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	409.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1240.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	341.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	113.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboxyethyl-hydroxychroman	OC(=O)CCC1(O)CCC2=CC=CC=C2O1	3237.0	Standard polar	33892256
Carboxyethyl-hydroxychroman	OC(=O)CCC1(O)CCC2=CC=CC=C2O1	1912.4	Standard non polar	33892256
Carboxyethyl-hydroxychroman	OC(=O)CCC1(O)CCC2=CC=CC=C2O1	1977.5	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 - Carboxyethyl-hydroxychroman GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-5910000000-d0ea44e8067a3e017b33	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyethyl-hydroxychroman GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyethyl-hydroxychroman GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyethyl-hydroxychroman GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyethyl-hydroxychroman GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyethyl-hydroxychroman GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyethyl-hydroxychroman GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carboxyethyl-hydroxychroman 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 - Carboxyethyl-hydroxychroman 10V, Negative-QTOF	splash10-05fr-0960000000-1f57aa6da7ed1d4c604a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyethyl-hydroxychroman 20V, Negative-QTOF	splash10-052b-3900000000-34cb93f72a0968e69d25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyethyl-hydroxychroman 40V, Negative-QTOF	splash10-0lea-4900000000-c94d6627b3058e72eee5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyethyl-hydroxychroman 10V, Positive-QTOF	splash10-0a4r-0390000000-a3d4fb35a530980f1ad2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyethyl-hydroxychroman 20V, Positive-QTOF	splash10-0abi-2920000000-8902d889802c38d14159	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carboxyethyl-hydroxychroman 40V, Positive-QTOF	splash10-056u-9300000000-fb351bebdda056079450	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

66423812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67346634

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 Carboxyethyl-hydroxychroman (HMDB0249658)

MOL for HMDB0249658 (Carboxyethyl-hydroxychroman)

3D MOL for HMDB0249658 (Carboxyethyl-hydroxychroman)

3D SDF for HMDB0249658 (Carboxyethyl-hydroxychroman)

3D-SDF for HMDB0249658 (Carboxyethyl-hydroxychroman)

PDB for HMDB0249658 (Carboxyethyl-hydroxychroman)

3D PDB for HMDB0249658 (Carboxyethyl-hydroxychroman)

SMILES for HMDB0249658 (Carboxyethyl-hydroxychroman)

INCHI for HMDB0249658 (Carboxyethyl-hydroxychroman)

Structure for HMDB0249658 (Carboxyethyl-hydroxychroman)

3D Structure for HMDB0249658 (Carboxyethyl-hydroxychroman)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra