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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-03-21 06:25:10 UTC

Update Date

2022-09-22 18:34:29 UTC

HMDB ID

HMDB0062445

Secondary Accession Numbers

HMDB62445

Metabolite Identification

Common Name

alpha-CEHC glucuronide

Description

alpha-CEHC glucuronide, also known as α-cehc glucuronide, 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. alpha-CEHC glucuronide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make alpha-cehc glucuronide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on alpha-CEHC glucuronide.

Structure

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


  Mrv1652304062013172D          

 32 34  0  0  0  0            999 V2000
 9999.655410001.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228210000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2282 9998.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.798810001.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.084210001.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.513510001.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3675 9998.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.367510000.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6554 9998.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.507410000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.223110000.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.936710000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.652410000.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.936710001.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5074 9999.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.798210000.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.083710000.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0837 9999.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7982 9998.9706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5127 9999.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.512710000.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.081410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.366910000.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3669 9999.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0814 9998.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7959 9999.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.795910000.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.655710000.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.941110000.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9411 9999.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6556 9998.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 17 22  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30  2  1  0  0  0  0
 31  3  1  0  0  0  0
 32 10  1  0  0  0  0
  1 29  1  0  0  0  0
 28 16  1  1  0  0  0
 28 11  1  0  0  0  0
 24 29  2  0  0  0  0
 32 25  2  0  0  0  0
 20  7  1  6  0  0  0
 19  8  1  1  0  0  0
 18  9  1  6  0  0  0
 17  4  1  1  0  0  0
 21  3  1  1  0  0  0
M  END

HMDB0062445
     RDKit          3D
alpha-CEHC glucuronide
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.2894    2.5960   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.4871   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.7226   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    3.0799   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.6769   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.6108    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.8297   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.1758    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.2209   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.0157   -0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.1277    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4881   -1.1308    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -1.6009    0.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9093   -1.8127   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.5830   -1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -2.2699   -1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.7408    1.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8019   -0.9716    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812    0.6880    0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5960    1.0588   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    1.0398    0.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9558    2.3515    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.6437    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.4543   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -0.1294   -0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8822   -0.3347    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.4079   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.4201   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.7577   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237   -1.9785   -0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    0.1233    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.8607    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    3.2938   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    2.1755   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    3.1948   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    3.0984   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    3.8668   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    3.2737   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -2.9725   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -2.2793   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -2.2584    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.5688    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -2.6271    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -1.8116   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7690   -1.1436    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -0.1466    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.2951    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926    1.3279    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.1387   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    2.3147    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.5080    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -2.6855    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.3964   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -2.2812   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.1941    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.3729    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    0.4355    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    0.6239   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    1.4381   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -1.2996   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    0.1845   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    0.1429    1.0484 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 25 32  1  0
  9  2  1  0
 21 11  1  0
 32  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  1
 13 43  1  1
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  6
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
M  END


  Mrv1652304062013172D          

 32 34  0  0  0  0            999 V2000
 9999.655410001.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.228210000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2282 9998.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.798810001.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.084210001.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.513510001.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3675 9998.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.367510000.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6554 9998.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.507410000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.223110000.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.936710000.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.652410000.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.936710001.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.5074 9999.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.798210000.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.083710000.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0837 9999.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.7982 9998.9706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5127 9999.3830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.512710000.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.081410000.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.366910000.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3669 9999.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0814 9998.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7959 9999.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.795910000.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.655710000.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.941110000.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9411 9999.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6556 9998.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 17 22  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 30  2  1  0  0  0  0
 31  3  1  0  0  0  0
 32 10  1  0  0  0  0
  1 29  1  0  0  0  0
 28 16  1  1  0  0  0
 28 11  1  0  0  0  0
 24 29  2  0  0  0  0
 32 25  2  0  0  0  0
 20  7  1  6  0  0  0
 19  8  1  1  0  0  0
 18  9  1  6  0  0  0
 17  4  1  1  0  0  0
 21  3  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062445

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1

> <INCHI_KEY>
MWDYOFPRWKTECC-XOIOWARXSA-N

> <FORMULA>
C22H30O10

> <MOLECULAR_WEIGHT>
454.472

> <EXACT_MASS>
454.183897166

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.50808629734784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.9329380006666663

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.418394035014947

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37388458075618

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270164347736

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
109.39549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062445
     RDKit          3D
alpha-CEHC glucuronide
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.2894    2.5960   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.4871   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.7226   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    3.0799   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.6769   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.6108    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.8297   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.1758    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.2209   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.0157   -0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.1277    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4881   -1.1308    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -1.6009    0.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9093   -1.8127   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.5830   -1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -2.2699   -1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.7408    1.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8019   -0.9716    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812    0.6880    0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5960    1.0588   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    1.0398    0.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9558    2.3515    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.6437    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.4543   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -0.1294   -0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8822   -0.3347    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.4079   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.4201   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.7577   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237   -1.9785   -0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    0.1233    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.8607    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    3.2938   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    2.1755   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    3.1948   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    3.0984   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    3.8668   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    3.2737   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -2.9725   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -2.2793   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -2.2584    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.5688    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -2.6271    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -1.8116   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7690   -1.1436    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -0.1466    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.2951    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926    1.3279    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.1387   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    2.3147    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.5080    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -2.6855    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.3964   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -2.2812   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.1941    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.3729    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    0.4355    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    0.6239   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    1.4381   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -1.2996   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    0.1845   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    0.1429    1.0484 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 25 32  1  0
  9  2  1  0
 21 11  1  0
 32  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  1
 13 43  1  1
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  6
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8666.0238669.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3598667.837   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0    8663.3598664.746   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8660.6918669.365   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8659.3578670.135   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8662.0258670.135   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8660.6918663.205   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8658.0198664.746   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8658.0198667.825   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8666.0238663.198   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8671.3478667.837   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8672.6838667.071   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.0158667.837   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    8675.3518667.071   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8674.0158669.377   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8671.3478666.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8660.6908667.825   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8659.3568667.055   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8659.3568665.515   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8660.6908664.745   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.0248665.515   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8662.0248667.055   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8668.6858667.832   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8667.3528667.062   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.3528665.522   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8668.6858664.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8670.0198665.522   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8670.0198667.062   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8666.0248667.832   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8664.6908667.062   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8664.6908665.522   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8666.0248664.752   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31   21                                                       
CONECT    4    5    6   17                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7   20                                                            
CONECT    8   19                                                            
CONECT    9   18                                                            
CONECT   10   32                                                            
CONECT   11   12   28                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   28                                                            
CONECT   17   18   22    4                                                  
CONECT   18   17   19    9                                                  
CONECT   19   18   20    8                                                  
CONECT   20   19   21    7                                                  
CONECT   21   20   22    3                                                  
CONECT   22   17   21                                                       
CONECT   23   24   28                                                       
CONECT   24   25   23   29                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   16   11                                             
CONECT   29   30    1   24                                                  
CONECT   30   29   31    2                                                  
CONECT   31   30   32    3                                                  
CONECT   32   31   10   25                                                  
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0062445
HETATM    1  C1  UNL     1      -1.289   2.596  -1.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.390   1.487  -0.607  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.955   1.723  -0.420  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.518   3.080  -0.624  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.795   0.677  -0.041  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.273  -0.611   0.148  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.051  -0.830  -0.038  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.630  -2.176   0.135  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.887   0.221  -0.416  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.239  -0.016  -0.599  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.128   0.128   0.520  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.488  -1.131   0.955  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.705  -1.601   0.576  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.909  -1.813  -0.859  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.985  -1.583  -1.668  1.00  0.00           O  
HETATM   16  O4  UNL     1      -6.108  -2.270  -1.396  1.00  0.00           O  
HETATM   17  C13 UNL     1      -5.799  -0.741   1.168  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.802  -0.972   2.562  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.581   0.688   0.829  1.00  0.00           C  
HETATM   20  O6  UNL     1      -6.596   1.059  -0.089  1.00  0.00           O  
HETATM   21  C15 UNL     1      -4.271   1.040   0.218  1.00  0.00           C  
HETATM   22  O7  UNL     1      -3.956   2.351   0.669  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.234  -1.644   0.537  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.489  -1.454  -0.342  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.141  -0.129  -0.001  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.882  -0.335   1.305  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.994   0.408  -1.115  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.123  -0.420  -1.577  1.00  0.00           C  
HETATM   29  C22 UNL     1       7.138  -0.758  -0.585  1.00  0.00           C  
HETATM   30  O8  UNL     1       7.224  -1.978  -0.248  1.00  0.00           O  
HETATM   31  O9  UNL     1       8.010   0.123   0.021  1.00  0.00           O  
HETATM   32  O10 UNL     1       3.133   0.861   0.160  1.00  0.00           O  
HETATM   33  H1  UNL     1      -1.519   3.294  -0.224  1.00  0.00           H  
HETATM   34  H2  UNL     1      -2.199   2.175  -1.447  1.00  0.00           H  
HETATM   35  H3  UNL     1      -0.792   3.195  -1.841  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.875   3.098  -1.696  1.00  0.00           H  
HETATM   37  H5  UNL     1       0.747   3.867  -0.580  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.418   3.274  -0.022  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.075  -2.972  -0.080  1.00  0.00           H  
HETATM   40  H8  UNL     1      -1.556  -2.279  -0.520  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.005  -2.258   1.175  1.00  0.00           H  
HETATM   42  H10 UNL     1      -2.532   0.569   1.383  1.00  0.00           H  
HETATM   43  H11 UNL     1      -4.805  -2.627   1.050  1.00  0.00           H  
HETATM   44  H12 UNL     1      -7.007  -1.812  -1.227  1.00  0.00           H  
HETATM   45  H13 UNL     1      -6.769  -1.144   0.778  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.629  -0.147   3.060  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.746   1.295   1.761  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.393   1.328   0.445  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.415   1.139  -0.890  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.469   2.315   1.512  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.521  -1.508   1.617  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.940  -2.685   0.369  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.116  -1.396  -1.381  1.00  0.00           H  
HETATM   54  H22 UNL     1       4.185  -2.281  -0.199  1.00  0.00           H  
HETATM   55  H23 UNL     1       4.073  -0.194   2.096  1.00  0.00           H  
HETATM   56  H24 UNL     1       5.195  -1.373   1.380  1.00  0.00           H  
HETATM   57  H25 UNL     1       5.629   0.435   1.518  1.00  0.00           H  
HETATM   58  H26 UNL     1       4.264   0.624  -1.956  1.00  0.00           H  
HETATM   59  H27 UNL     1       5.307   1.438  -0.780  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.730  -1.300  -2.126  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.659   0.184  -2.372  1.00  0.00           H  
HETATM   62  H30 UNL     1       8.007   0.143   1.048  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    3    9
CONECT    3    4    5
CONECT    4   36   37   38
CONECT    5    6    6   32
CONECT    6    7   23
CONECT    7    8    9    9
CONECT    8   39   40   41
CONECT    9   10
CONECT   10   11
CONECT   11   12   21   42
CONECT   12   13
CONECT   13   14   17   43
CONECT   14   15   15   16
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   49
CONECT   22   50
CONECT   23   24   51   52
CONECT   24   25   53   54
CONECT   25   26   27   32
CONECT   26   55   56   57
CONECT   27   28   58   59
CONECT   28   29   60   61
CONECT   29   30   30   31
CONECT   31   62
END

HMDB0062445
     RDKit          3D
alpha-CEHC glucuronide
 62 64  0  0  0  0  0  0  0  0999 V2000
   -1.2894    2.5960   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.4871   -0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    1.7226   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    3.0799   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.6769   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -0.6108    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506   -0.8297   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.1758    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    0.2209   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392   -0.0157   -0.5990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    0.1277    0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4881   -1.1308    0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -1.6009    0.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9093   -1.8127   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854   -1.5830   -1.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -2.2699   -1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.7408    1.1681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8019   -0.9716    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5812    0.6880    0.8290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5960    1.0588   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2706    1.0398    0.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9558    2.3515    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.6437    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.4543   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1406   -0.1294   -0.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8822   -0.3347    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.4079   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.4201   -1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1380   -0.7577   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2237   -1.9785   -0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    0.1233    0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.8607    0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    3.2938   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    2.1755   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    3.1948   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    3.0984   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    3.8668   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179    3.2737   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -2.9725   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -2.2793   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -2.2584    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.5688    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8047   -2.6271    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072   -1.8116   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7690   -1.1436    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294   -0.1466    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465    1.2951    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3926    1.3279    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.1387   -0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    2.3147    1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.5080    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9400   -2.6855    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155   -1.3964   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852   -2.2812   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734   -0.1941    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -1.3729    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6290    0.4355    1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638    0.6239   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    1.4381   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300   -1.2996   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6591    0.1845   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0072    0.1429    1.0484 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  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  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 25 32  1  0
  9  2  1  0
 21 11  1  0
 32  5  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
 11 42  1  1
 13 43  1  1
 16 44  1  0
 17 45  1  6
 18 46  1  0
 19 47  1  1
 20 48  1  0
 21 49  1  6
 22 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 31 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-CEHC glucuronide	Generator
Α-cehc glucuronide	Generator
α-Carboxyethyl hydrochroman glucuronide	HMDB
alpha-Carboxyethyl hydrochroman glucuronide	HMDB

Chemical Formula

C₂₂H₃₀O₁₀

Average Molecular Weight

454.472

Monoisotopic Molecular Weight

454.183897166

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(2S)-2-(2-carboxyethyl)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

477200-36-5

SMILES

CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C

InChI Identifier

InChI=1S/C22H30O10/c1-9-10(2)18-12(5-7-22(4,32-18)8-6-13(23)24)11(3)17(9)30-21-16(27)14(25)15(26)19(31-21)20(28)29/h14-16,19,21,25-27H,5-8H2,1-4H3,(H,23,24)(H,28,29)/t14-,15-,16+,19-,21+,22-/m0/s1

InChI Key

MWDYOFPRWKTECC-XOIOWARXSA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
1-benzopyran
Benzopyran
Chromane
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0062445)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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	1.03	ALOGPS
logP	1.93	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.4 m³·mol⁻¹	ChemAxon
Polarizability	46.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.219	30932474
DeepCCS	[M-H]-	197.326	30932474
DeepCCS	[M-2H]-	230.589	30932474
DeepCCS	[M+Na]+	204.825	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.75 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5439 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1841.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	112.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	598.4 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	546.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	82.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	933.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	496.8 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	1630.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	335.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	90.2 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	102.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-CEHC glucuronide	CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C	4112.6	Standard polar	33892256
alpha-CEHC glucuronide	CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C	3501.3	Standard non polar	33892256
alpha-CEHC glucuronide	CC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C(C)=C2CC[C@@](C)(CCC(O)=O)OC2=C1C	3696.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-CEHC glucuronide,1TMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3421.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3412.9	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TMS,isomer #3	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3427.5	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TMS,isomer #4	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3417.2	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TMS,isomer #5	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3416.5	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3422.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #10	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3391.2	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3396.8	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #3	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3413.5	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #4	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3387.5	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #5	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3398.7	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #6	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3399.2	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #7	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3386.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #8	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3411.8	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TMS,isomer #9	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3395.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3411.1	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #10	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3411.0	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3440.1	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #3	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3407.0	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #4	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3410.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #5	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3385.5	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #6	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3403.9	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #7	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3404.4	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #8	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3389.8	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TMS,isomer #9	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3394.6	Semi standard non polar	33892256
alpha-CEHC glucuronide,4TMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3458.4	Semi standard non polar	33892256
alpha-CEHC glucuronide,4TMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3409.8	Semi standard non polar	33892256
alpha-CEHC glucuronide,4TMS,isomer #3	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3444.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,4TMS,isomer #4	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3405.2	Semi standard non polar	33892256
alpha-CEHC glucuronide,4TMS,isomer #5	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3415.0	Semi standard non polar	33892256
alpha-CEHC glucuronide,5TMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3441.6	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TBDMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3666.6	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TBDMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3662.8	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TBDMS,isomer #3	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3679.9	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TBDMS,isomer #4	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3695.6	Semi standard non polar	33892256
alpha-CEHC glucuronide,1TBDMS,isomer #5	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	3692.0	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3914.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #10	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3892.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3887.0	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #3	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3895.2	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #4	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3892.9	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #5	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3890.0	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #6	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3889.4	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #7	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3891.8	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #8	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3909.3	Semi standard non polar	33892256
alpha-CEHC glucuronide,2TBDMS,isomer #9	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3907.2	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #1	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4103.5	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #10	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4105.7	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #2	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4140.7	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #3	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4088.2	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #4	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4112.4	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #5	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4074.7	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #6	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4093.9	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #7	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4101.9	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #8	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4073.5	Semi standard non polar	33892256
alpha-CEHC glucuronide,3TBDMS,isomer #9	CC1=C(C)C2=C(CC[C@@](C)(CCC(=O)O[Si](C)(C)C(C)(C)C)O2)C(C)=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4080.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-CEHC glucuronide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-CEHC glucuronide 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 - alpha-CEHC glucuronide 10V, Positive-QTOF	splash10-01p9-0181900000-b0b5dd6b87072d371667	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 20V, Positive-QTOF	splash10-02vi-1491100000-5ceb9eba269556e32d41	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 40V, Positive-QTOF	splash10-0410-1940000000-a55bdd5a58e738c5014f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 10V, Negative-QTOF	splash10-0zi0-2142900000-d5626921da9be193a4d1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 20V, Negative-QTOF	splash10-056r-2292300000-deba77f1f79d23254c61	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 40V, Negative-QTOF	splash10-0a6r-7290000000-801d1b84e24e8340ad41	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 10V, Positive-QTOF	splash10-000i-0031900000-f2456815c7b0391dc343	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 20V, Positive-QTOF	splash10-029f-0079800000-d8c5d1a0cb9ae1a4a245	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 40V, Positive-QTOF	splash10-0h00-3930000000-c6d39d4eda736d2657f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 10V, Negative-QTOF	splash10-0a59-0031900000-9fb87c9deb8fad4a7536	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 20V, Negative-QTOF	splash10-052f-2239300000-dd20737b8cde88fb3838	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-CEHC glucuronide 40V, Negative-QTOF	splash10-0a4i-3090000000-75a7f07603a9bc578919	2021-09-22	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

FDB111738

KNApSAcK ID

Not Available

Chemspider ID

103884210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134819285

PDB ID

Not Available

ChEBI ID

188432

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

Stahl W, Graf P, Brigelius-Flohe R, Wechter W, Sies H: Quantification of the alpha- and gamma-tocopherol metabolites 2,5,7, 8-tetramethyl-2-(2'-carboxyethyl)-6-hydroxychroman and 2,7, 8-trimethyl-2-(2'-carboxyethyl)-6-hydroxychroman in human serum. Anal Biochem. 1999 Nov 15;275(2):254-9. [PubMed:10552913 ]
Traber MG, Elsner A, Brigelius-Flohe R: Synthetic as compared with natural vitamin E is preferentially excreted as alpha-CEHC in human urine: studies using deuterated alpha-tocopheryl acetates. FEBS Lett. 1998 Oct 16;437(1-2):145-8. [PubMed:9804189 ]

Showing metabocard for alpha-CEHC glucuronide (HMDB0062445)

MOL for HMDB0062445 (alpha-CEHC glucuronide)

3D MOL for HMDB0062445 (alpha-CEHC glucuronide)

3D SDF for HMDB0062445 (alpha-CEHC glucuronide)

3D-SDF for HMDB0062445 (alpha-CEHC glucuronide)

PDB for HMDB0062445 (alpha-CEHC glucuronide)

3D PDB for HMDB0062445 (alpha-CEHC glucuronide)

SMILES for HMDB0062445 (alpha-CEHC glucuronide)

INCHI for HMDB0062445 (alpha-CEHC glucuronide)

Structure for HMDB0062445 (alpha-CEHC glucuronide)

3D Structure for HMDB0062445 (alpha-CEHC glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra