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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-26 20:49:18 UTC

Update Date

2022-09-22 18:34:33 UTC

HMDB ID

HMDB0242106

Secondary Accession Numbers

None

Metabolite Identification

Common Name

delta-CEHC

Description

delta-CEHC, also known as δ-cehc, 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 very few articles have been published on delta-CEHC.

Structure

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

HMDB0242106
     RDKit          3D
delta-CEHC
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.3852   -2.1577   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.0395   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.1464   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.0779    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.1579    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.0536    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    1.1368    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    0.0854   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    0.2238   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.9579   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    1.4904   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.0446    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.1349   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -2.0692    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -3.0584    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -1.8244    2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.1185    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    2.3565    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.6186   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.8291   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -2.9336   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -2.0332   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361   -0.9834    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    1.8849    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.7918   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    1.6463   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.4763   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    0.4391    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.5132    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.7326   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.7800   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.4452    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.9647    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    3.0831    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    2.7748    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.0956   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
  8  2  1  0
 18  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
M  END


  Mrv1652308262122592D          

 18 19  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.6002    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
    0.3343   -0.0935    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
    0.6165    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -1.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242106

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2OC(C)(CCC(O)=O)CCC2=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)

> <INCHI_KEY>
BNVXCCQXUZCRSR-UHFFFAOYSA-N

> <FORMULA>
C14H18O4

> <MOLECULAR_WEIGHT>
250.294

> <EXACT_MASS>
250.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92039714417237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.853888777333333

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.141768596117252

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.193756782593426

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852289434803954

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
67.30130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-hydroxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242106
     RDKit          3D
delta-CEHC
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.3852   -2.1577   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.0395   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.1464   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.0779    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.1579    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.0536    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    1.1368    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    0.0854   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    0.2238   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.9579   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    1.4904   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.0446    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.1349   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -2.0692    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -3.0584    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -1.8244    2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.1185    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    2.3565    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.6186   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.8291   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -2.9336   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -2.0332   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361   -0.9834    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    1.8849    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.7918   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    1.6463   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.4763   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    0.4391    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.5132    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.7326   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.7800   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.4452    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.9647    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    3.0831    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    2.7748    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.0956   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
  8  2  1  0
 18  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
M  END

HEADER    PROTEIN                                 26-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-21         0                                  
HETATM    1  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.141   2.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.624  -0.175   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       1.151   1.273   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.893  -0.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.419  -1.889   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.882   0.738   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   14                                                            
CONECT    3    5   10                                                       
CONECT    4    6   12                                                       
CONECT    5    3   14                                                       
CONECT    6    4   14                                                       
CONECT    7    9   11                                                       
CONECT    8   10   11                                                       
CONECT    9    1    7   13                                                  
CONECT   10    3    8   13                                                  
CONECT   11    7    8   15                                                  
CONECT   12    4   16   17                                                  
CONECT   13    9   10   18                                                  
CONECT   14    2    5    6   18                                             
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0242106
HETATM    1  C1  UNL     1      -1.385  -2.158  -1.463  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.932  -1.040  -0.674  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.205  -1.146  -0.152  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.685  -0.078   0.583  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.973  -0.158   1.125  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.911   1.054   0.782  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.642   1.137   0.250  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.154   0.085  -0.480  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.122   0.224  -0.989  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.120   0.958  -0.313  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.147   1.490  -1.315  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.859  -0.045   0.549  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.489  -1.135  -0.248  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.189  -2.069   0.661  1.00  0.00           C  
HETATM   15  O3  UNL     1       3.781  -3.058   0.143  1.00  0.00           O  
HETATM   16  O4  UNL     1       3.167  -1.824   2.024  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.636   2.118   0.465  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.834   2.356   0.476  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.557  -2.619  -0.863  1.00  0.00           H  
HETATM   20  H2  UNL     1      -0.994  -1.829  -2.449  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.141  -2.934  -1.659  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.784  -2.033  -0.320  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.536  -0.983   0.979  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.317   1.885   1.368  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.328   0.792  -2.138  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.083   1.646  -0.739  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.746   2.476  -1.667  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.614   0.439   1.198  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.089  -0.513   1.205  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.728  -1.733  -0.792  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.240  -0.780  -0.981  1.00  0.00           H  
HETATM   32  H14 UNL     1       3.954  -1.445   2.537  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.949   1.965   1.542  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.126   3.083   0.189  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.153   2.775   1.455  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.162   3.096  -0.290  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    8
CONECT    3    4   22
CONECT    4    5    6    6
CONECT    5   23
CONECT    6    7   24
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10
CONECT   10   11   12   17
CONECT   11   25   26   27
CONECT   12   13   28   29
CONECT   13   14   30   31
CONECT   14   15   15   16
CONECT   16   32
CONECT   17   18   33   34
CONECT   18   35   36
END

HMDB0242106
     RDKit          3D
delta-CEHC
 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.3852   -2.1577   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321   -1.0395   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.1464   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.0779    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9729   -0.1579    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.0536    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    1.1368    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537    0.0854   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    0.2238   -0.9890 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.9579   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1474    1.4904   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -0.0446    0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.1349   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1891   -2.0692    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -3.0584    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673   -1.8244    2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360    2.1185    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    2.3565    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -2.6186   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.8291   -2.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -2.9336   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -2.0332   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361   -0.9834    0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3172    1.8849    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.7918   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    1.6463   -0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460    2.4763   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6139    0.4391    1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -0.5132    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278   -1.7326   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.7800   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.4452    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.9647    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    3.0831    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    2.7748    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    3.0956   -0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
  8  2  1  0
 18  7  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  6 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 13 30  1  0
 13 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Δ-cehc	Generator

Chemical Formula

C₁₄H₁₈O₄

Average Molecular Weight

250.294

Monoisotopic Molecular Weight

250.12050906

IUPAC Name

3-(6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl)propanoic acid

Traditional Name

3-(6-hydroxy-2,8-dimethyl-3,4-dihydro-1-benzopyran-2-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC1=C2OC(C)(CCC(O)=O)CCC2=CC(O)=C1

InChI Identifier

InChI=1S/C14H18O4/c1-9-7-11(15)8-10-3-5-14(2,18-13(9)10)6-4-12(16)17/h7-8,15H,3-6H2,1-2H3,(H,16,17)

InChI Key

BNVXCCQXUZCRSR-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
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Monocarboxylic acid or derivatives
Ether
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

Not Available

Not Available

Not Available

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	2.02	ALOGPS
logP	2.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.19	ChemAxon
pKa (Strongest Basic)	-4.9	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	67.3 m³·mol⁻¹	ChemAxon
Polarizability	26.92 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]+	162.497	30932474
DeepCCS	[M-H]-	160.139	30932474
DeepCCS	[M-2H]-	193.055	30932474
DeepCCS	[M+Na]+	168.59	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
delta-CEHC	CC1=C2OC(C)(CCC(O)=O)CCC2=CC(O)=C1	3375.9	Standard polar	33892256
delta-CEHC	CC1=C2OC(C)(CCC(O)=O)CCC2=CC(O)=C1	2207.0	Standard non polar	33892256
delta-CEHC	CC1=C2OC(C)(CCC(O)=O)CCC2=CC(O)=C1	2298.1	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 - delta-CEHC GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-7980000000-a1a8192ffc32ee0d54db	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-CEHC GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - delta-CEHC 10V, Positive-QTOF	splash10-0f89-0290000000-4a7ae25dd0da2029e384	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-CEHC 20V, Positive-QTOF	splash10-0a5i-2930000000-6a1d60b7d5d01da4ef6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-CEHC 40V, Positive-QTOF	splash10-0a6r-8900000000-3963d2c70657d09f7a17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-CEHC 10V, Negative-QTOF	splash10-0a4j-0090000000-bb4314e5daccbe9157e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-CEHC 20V, Negative-QTOF	splash10-0a6r-0890000000-4a1b880fd1460cf39fbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-CEHC 40V, Negative-QTOF	splash10-002r-2920000000-9ed831d82e8b0919e051	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

9710906

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11536125

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for delta-CEHC (HMDB0242106)

MOL for HMDB0242106 (delta-CEHC)

3D MOL for HMDB0242106 (delta-CEHC)

3D SDF for HMDB0242106 (delta-CEHC)

3D-SDF for HMDB0242106 (delta-CEHC)

PDB for HMDB0242106 (delta-CEHC)

3D PDB for HMDB0242106 (delta-CEHC)

SMILES for HMDB0242106 (delta-CEHC)

INCHI for HMDB0242106 (delta-CEHC)

Structure for HMDB0242106 (delta-CEHC)

3D Structure for HMDB0242106 (delta-CEHC)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra