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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 17:35:36 UTC

Update Date

2021-09-14 15:16:36 UTC

HMDB ID

HMDB0127983

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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

HMDB0127983
     RDKit          3D
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3408    1.3985   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.2107   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -0.0417   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363   -0.8874   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -1.1058   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.3171    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.9922    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.6954    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.0670    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.2613    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.9507   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.5375   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -0.6101   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.1598   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.4979   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    1.8687   -2.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    2.3918   -2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    0.3805    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    1.6147    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -0.7602    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -1.8246    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -1.2747    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -2.6457    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.9136   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    0.1036    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189   -1.8936   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -2.2405   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.5066    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    2.7455    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.6481    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.5337    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.3411   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    2.4128   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    0.4573   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    1.6992    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.4050    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -1.4825   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -0.9922    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.9439   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.9546   -0.3989 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  6  1  0
 22 12  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

  Mrv1652308201921472D          

 24 25  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  5  9  1  4  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0127983

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC=CC(C=CC(O)=O)=C2)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)

> <INCHI_KEY>
XPCHMFOWDFTFNV-UHFFFAOYSA-N

> <FORMULA>
C15H16O9

> <MOLECULAR_WEIGHT>
340.284

> <EXACT_MASS>
340.079432095

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.658672970440506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.11527261699999967

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9584998555241193

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2092558442857957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826763227123

> <JCHEM_POLAR_SURFACE_AREA>
153.74999999999997

> <JCHEM_REFRACTIVITY>
77.05260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0127983
     RDKit          3D
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3408    1.3985   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.2107   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -0.0417   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363   -0.8874   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -1.1058   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.3171    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.9922    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.6954    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.0670    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.2613    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.9507   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.5375   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -0.6101   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.1598   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.4979   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    1.8687   -2.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    2.3918   -2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    0.3805    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    1.6147    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -0.7602    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -1.8246    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -1.2747    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -2.6457    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.9136   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    0.1036    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189   -1.8936   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -2.2405   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.5066    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    2.7455    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.6481    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.5337    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.3411   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    2.4128   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    0.4573   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    1.6992    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.4050    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -1.4825   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -0.9922    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.9439   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.9546   -0.3989 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  6  1  0
 22 12  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    7                                                       
CONECT    3    1    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    2    4    6                                                  
CONECT    8    3    6   23                                                  
CONECT    9    5   16   17                                                  
CONECT   10   11   12   18                                                  
CONECT   11   10   13   19                                                  
CONECT   12   10   15   20                                                  
CONECT   13   11   14   24                                                  
CONECT   14   13   21   22                                                  
CONECT   15   12   23   24                                                  
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
CONECT   23    8   15                                                       
CONECT   24   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0127983
HETATM    1  O1  UNL     1       6.341   1.399  -0.369  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.625   0.211  -0.491  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.023  -0.042  -0.730  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.736  -0.887  -0.422  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.491  -1.106  -0.221  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.311  -0.317   0.052  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.321   0.992   0.406  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.122   1.695   0.587  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.916   1.067   0.410  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.849  -0.261   0.053  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.305  -0.951  -0.139  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.618  -0.538  -0.036  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.244  -0.610  -1.279  1.00  0.00           O  
HETATM   14  C10 UNL     1      -3.392   0.160  -1.339  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.112   1.498  -1.923  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.981   1.869  -2.307  1.00  0.00           O  
HETATM   17  O6  UNL     1      -4.171   2.392  -2.049  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.026   0.380   0.011  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.681   1.615   0.573  1.00  0.00           O  
HETATM   20  C13 UNL     1      -3.831  -0.760   0.951  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.698  -1.825   0.640  1.00  0.00           O  
HETATM   22  C14 UNL     1      -2.418  -1.275   1.004  1.00  0.00           C  
HETATM   23  O9  UNL     1      -2.397  -2.646   0.850  1.00  0.00           O  
HETATM   24  C15 UNL     1       2.039  -0.914  -0.116  1.00  0.00           C  
HETATM   25  H1  UNL     1       8.629   0.104   0.060  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.319  -1.894  -0.603  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.229  -2.241  -0.248  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.241   1.507   0.588  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.204   2.745   0.870  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.019   1.648   0.561  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.639   0.534   0.251  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.114  -0.341  -2.012  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.805   2.413  -2.824  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.139   0.457  -0.175  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.214   1.699   1.400  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.178  -0.405   1.965  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.347  -1.482  -0.023  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.000  -0.992   1.999  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.148  -2.944  -0.052  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.043  -1.955  -0.399  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   26
CONECT    5    6   27
CONECT    6    7    7   24
CONECT    7    8   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   24   24
CONECT   11   12
CONECT   12   13   22   31
CONECT   13   14
CONECT   14   15   18   32
CONECT   15   16   16   17
CONECT   17   33
CONECT   18   19   20   34
CONECT   19   35
CONECT   20   21   22   36
CONECT   21   37
CONECT   22   23   38
CONECT   23   39
CONECT   24   40
END

HMDB0127983
     RDKit          3D
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3408    1.3985   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.2107   -0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0235   -0.0417   -0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363   -0.8874   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4911   -1.1058   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.3171    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    0.9922    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.6954    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.0670    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -0.2613    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049   -0.9507   -0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.5375   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442   -0.6101   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916    0.1598   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1117    1.4979   -1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809    1.8687   -2.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    2.3918   -2.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259    0.3805    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814    1.6147    0.5728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -0.7602    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -1.8246    0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -1.2747    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966   -2.6457    0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.9136   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6289    0.1036    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189   -1.8936   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -2.2405   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    1.5066    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    2.7455    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.6481    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.5337    0.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -0.3411   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    2.4128   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    0.4573   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    1.6992    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -0.4050    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3470   -1.4825   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -0.9922    1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482   -2.9439   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.9546   -0.3989 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  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 10 24  2  0
 24  6  1  0
 22 12  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 12 31  1  0
 14 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[3-(2-Carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₅H₁₆O₉

Average Molecular Weight

340.284

Monoisotopic Molecular Weight

340.079432095

IUPAC Name

6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(OC2=CC=CC(C=CC(O)=O)=C2)OC(C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C15H16O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)

InChI Key

XPCHMFOWDFTFNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Styrene
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Oxane
Pyran
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0127983)

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	-0.22	ALOGPS
logP	-0.12	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.05 m³·mol⁻¹	ChemAxon
Polarizability	31.66 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
DarkChem	[M+H]+	181.465	31661259
DarkChem	[M-H]-	177.231	31661259
DeepCCS	[M+H]+	173.106	30932474
DeepCCS	[M-H]-	170.748	30932474
DeepCCS	[M-2H]-	203.791	30932474
DeepCCS	[M+Na]+	179.199	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.5	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.1	32859911
AllCCS	[M-H]-	173.9	32859911
AllCCS	[M+Na-2H]-	173.8	32859911
AllCCS	[M+HCOO]-	173.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(OC2=CC=CC(C=CC(O)=O)=C2)OC(C(O)C1O)C(O)=O	5461.2	Standard polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(OC2=CC=CC(C=CC(O)=O)=C2)OC(C(O)C1O)C(O)=O	3176.2	Standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(OC2=CC=CC(C=CC(O)=O)=C2)OC(C(O)C1O)C(O)=O	3107.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O)C1O	3180.6	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3214.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C1O	3157.0	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C1O	3165.6	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O)C1O	3150.9	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	3179.9	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O[Si](C)(C)C)C1O	3118.3	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C)C(O)C1O	3140.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3155.1	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3166.3	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	3141.6	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	3161.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	3188.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O)C1O[Si](C)(C)C	3128.8	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C1O[Si](C)(C)C	3150.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	3079.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3097.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3142.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3135.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3116.6	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3118.7	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3180.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	3067.3	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	3082.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3134.1	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	3092.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3075.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3113.7	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3120.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	3062.7	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	3064.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O)C1O	3457.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3492.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C1O	3435.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C1O	3460.0	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O)C1O	3432.8	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3683.7	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3643.4	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3629.3	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3648.0	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3662.1	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3634.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3667.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3698.6	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3621.6	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3646.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3794.0	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3806.1	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3843.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3834.1	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3815.1	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3817.1	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C=CC(=O)O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3823.7	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3784.0	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3799.0	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3828.0	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	4007.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3978.8	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3989.5	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C=CC(=O)O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3976.2	Semi standard non polar	33892256
6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C=CC1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3969.3	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 - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1352169000-204d08ffe4acb2282438	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-074r-9463000000-a659d3a15426fdd74cdf	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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 - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-00xs-0719000000-35fa491d2433da5d7714	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-014j-0900000000-34354681802d38dad0e4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-014i-1900000000-02c4966176597d1cb2e8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-01pa-1859000000-5eec5978c2cbda5e9b81	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-03dj-1921000000-377c02f047072f5d5f83	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-03xs-1900000000-25fa753441a306452a80	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-014i-0902000000-26f4c57cba326d7907d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-014i-0900000000-48308cf861932e64ef8d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-014i-0900000000-e5ec94548749bb1e8d10	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0002-0901000000-0712928b7336f91069a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0592-0966000000-e9f636dca1ebdc6e499a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-003u-2920000000-3c0e4eb519851a0941e1	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB086841

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78173238

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0127983)

MOL for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0127983 (6-[3-(2-carboxyeth-1-en-1-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra