Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:54:42 UTC

Update Date

2022-03-07 02:55:02 UTC

HMDB ID

HMDB0036742

Secondary Accession Numbers

HMDB36742

Metabolite Identification

Common Name

Eucaglobulin

Description

Eucaglobulin belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Based on a literature review a significant number of articles have been published on Eucaglobulin.

Structure

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


  Mrv0541 02241210262D          

 35 37  0  0  0  0            999 V2000
   -3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END

HMDB0036742
     RDKit          3D
Eucaglobulin
 65 67  0  0  0  0  0  0  0  0999 V2000
    7.5558    1.0766    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.6028    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    0.2557   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    1.6064   -0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -0.6177    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -1.1382   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7785   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.7350   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.3886   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.1259   -2.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.3168   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.0326   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.0332    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.3670   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -0.3624    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    0.1543   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    0.5971    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.5357    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7214    1.1292    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841    1.2179   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288    1.7119   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802    1.7941   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456    2.1392    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5076    2.6465   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    2.0567    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6428    2.4949    2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.5548    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.7892   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -1.8485   -1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -2.3035    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -3.1829   -0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.1993    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -1.6457    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -1.0457    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.2554    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    1.2919    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    2.0314    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2269    0.3639    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    0.9672    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -0.7638    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656    0.3081   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    2.2118    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -1.3906    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -2.2564   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   -0.8263   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -0.5535   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.0293   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.7032   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8906    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -0.3357    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262    0.8768   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399    1.4683   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8442    2.7101   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5546    2.8613    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776    1.4850    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.4452   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.9444   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -2.9319    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.8531    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -0.9356    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -2.3526    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.7457    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -2.1298    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.4353    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.8341    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 35  5  1  0
 32 13  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 20 51  1  0
 22 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
M  END


  Mrv0541 02241210262D          

 35 37  0  0  0  0            999 V2000
   -3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4446    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1595   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    3.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -0.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9845   -1.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036742

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CCC(=CC1)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3

> <INCHI_KEY>
GMBUWWLCKJYTTG-UHFFFAOYSA-N

> <FORMULA>
C23H30O12

> <MOLECULAR_WEIGHT>
498.4771

> <EXACT_MASS>
498.173726424

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11782274797768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.9158592303333317

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.23917136171179

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.082702010755325

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8731249176958712

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
118.37499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036742
     RDKit          3D
Eucaglobulin
 65 67  0  0  0  0  0  0  0  0999 V2000
    7.5558    1.0766    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.6028    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    0.2557   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    1.6064   -0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -0.6177    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -1.1382   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7785   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.7350   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.3886   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.1259   -2.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.3168   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.0326   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.0332    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.3670   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -0.3624    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    0.1543   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    0.5971    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.5357    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7214    1.1292    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841    1.2179   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288    1.7119   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802    1.7941   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456    2.1392    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5076    2.6465   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    2.0567    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6428    2.4949    2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.5548    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.7892   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -1.8485   -1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -2.3035    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -3.1829   -0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.1993    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -1.6457    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -1.0457    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.2554    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    1.2919    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    2.0314    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2269    0.3639    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    0.9672    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -0.7638    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656    0.3081   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    2.2118    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -1.3906    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -2.2564   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   -0.8263   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -0.5535   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.0293   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.7032   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8906    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -0.3357    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262    0.8768   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399    1.4683   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8442    2.7101   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5546    2.8613    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776    1.4850    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.4452   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.9444   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -2.9319    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.8531    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -0.9356    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -2.3526    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.7457    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -2.1298    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.4353    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.8341    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 35  5  1  0
 32 13  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 20 51  1  0
 22 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.898   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.232  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.232  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.898  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.563  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.563  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.232   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.898   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.563   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.231   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.897   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.562   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.898  -6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.438  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.898  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.358  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.231   4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.897   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.562   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.562   6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.104   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.770   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.770   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.104   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.104  -0.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.437  -0.772   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.770  -0.772   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.437  -2.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.771  -3.082   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.106  -2.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.106  -0.772   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.771  -0.002   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.438  -0.002   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.438  -3.082   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.771  -4.622   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8                                                            
CONECT    8    1    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   23                                                       
CONECT   13   15                                                            
CONECT   14   15                                                            
CONECT   15    4   13   14   16                                             
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   11   17   19                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   19   21   23                                                  
CONECT   23   12   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28   32                                                  
CONECT   27   25                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   26   31                                                       
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   29                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0036742
HETATM    1  C1  UNL     1       7.556   1.077   1.785  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.327   0.603   0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.640   0.256  -0.291  1.00  0.00           C  
HETATM    4  O1  UNL     1       6.727   1.606  -0.390  1.00  0.00           O  
HETATM    5  C4  UNL     1       6.417  -0.618   0.400  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.151  -1.138  -0.974  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.791  -0.779  -1.488  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.761  -0.735  -0.672  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.455  -0.389  -1.174  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.304  -0.126  -2.404  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.317  -0.317  -0.399  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.048   0.033  -0.953  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.024   0.033   0.116  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.235   0.367  -0.412  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.240  -0.362   0.190  1.00  0.00           C  
HETATM   16  O5  UNL     1      -4.521   0.154  -0.046  1.00  0.00           O  
HETATM   17  C12 UNL     1      -5.390   0.597   0.914  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.010   0.536   2.103  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.721   1.129   0.601  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.184   1.218  -0.694  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.429   1.712  -1.029  1.00  0.00           C  
HETATM   22  O7  UNL     1      -8.880   1.794  -2.346  1.00  0.00           O  
HETATM   23  C16 UNL     1      -9.246   2.139   0.023  1.00  0.00           C  
HETATM   24  O8  UNL     1     -10.508   2.647  -0.236  1.00  0.00           O  
HETATM   25  C17 UNL     1      -8.797   2.057   1.325  1.00  0.00           C  
HETATM   26  O9  UNL     1      -9.643   2.495   2.363  1.00  0.00           O  
HETATM   27  C18 UNL     1      -7.543   1.555   1.606  1.00  0.00           C  
HETATM   28  C19 UNL     1      -3.069  -1.789  -0.261  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.760  -1.849  -1.638  1.00  0.00           O  
HETATM   30  C20 UNL     1      -1.845  -2.304   0.463  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.181  -3.183  -0.392  1.00  0.00           O  
HETATM   32  C21 UNL     1      -0.952  -1.199   0.944  1.00  0.00           C  
HETATM   33  O12 UNL     1       0.368  -1.646   1.123  1.00  0.00           O  
HETATM   34  C22 UNL     1       3.983  -1.046   0.755  1.00  0.00           C  
HETATM   35  C23 UNL     1       5.195  -0.255   1.188  1.00  0.00           C  
HETATM   36  H1  UNL     1       8.644   1.292   1.913  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.983   2.031   1.938  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.227   0.364   2.554  1.00  0.00           H  
HETATM   39  H4  UNL     1       9.447   0.967   0.006  1.00  0.00           H  
HETATM   40  H5  UNL     1       8.987  -0.764   0.019  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.566   0.308  -1.406  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.215   2.212   0.204  1.00  0.00           H  
HETATM   43  H8  UNL     1       6.967  -1.391   1.003  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.158  -2.256  -0.931  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.898  -0.826  -1.709  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.662  -0.554  -2.541  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.171   1.029  -1.423  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.206  -0.703  -1.734  1.00  0.00           H  
HETATM   49  H14 UNL     1      -0.735   0.891   0.800  1.00  0.00           H  
HETATM   50  H15 UNL     1      -3.082  -0.336   1.285  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.526   0.877  -1.504  1.00  0.00           H  
HETATM   52  H17 UNL     1      -8.240   1.468  -3.059  1.00  0.00           H  
HETATM   53  H18 UNL     1     -10.844   2.710  -1.190  1.00  0.00           H  
HETATM   54  H19 UNL     1     -10.555   2.861   2.173  1.00  0.00           H  
HETATM   55  H20 UNL     1      -7.178   1.485   2.633  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.908  -2.445  -0.008  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.633  -0.944  -2.003  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.193  -2.932   1.337  1.00  0.00           H  
HETATM   59  H24 UNL     1      -0.714  -3.853   0.167  1.00  0.00           H  
HETATM   60  H25 UNL     1      -1.287  -0.936   1.984  1.00  0.00           H  
HETATM   61  H26 UNL     1       0.624  -2.353   0.511  1.00  0.00           H  
HETATM   62  H27 UNL     1       3.126  -0.746   1.391  1.00  0.00           H  
HETATM   63  H28 UNL     1       4.206  -2.130   0.833  1.00  0.00           H  
HETATM   64  H29 UNL     1       5.366  -0.435   2.269  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.993   0.834   1.090  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    5
CONECT    3   39   40   41
CONECT    4   42
CONECT    5    6   35   43
CONECT    6    7   44   45
CONECT    7    8    8   46
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   47   48
CONECT   13   14   32   49
CONECT   14   15
CONECT   15   16   28   50
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   27
CONECT   20   21   51
CONECT   21   22   23   23
CONECT   22   52
CONECT   23   24   25
CONECT   24   53
CONECT   25   26   27   27
CONECT   26   54
CONECT   27   55
CONECT   28   29   30   56
CONECT   29   57
CONECT   30   31   32   58
CONECT   31   59
CONECT   32   33   60
CONECT   33   61
CONECT   34   35   62   63
CONECT   35   64   65
END

HMDB0036742
     RDKit          3D
Eucaglobulin
 65 67  0  0  0  0  0  0  0  0999 V2000
    7.5558    1.0766    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    0.6028    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6398    0.2557   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    1.6064   -0.3900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172   -0.6177    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508   -1.1382   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7908   -0.7785   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -0.7350   -0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -0.3886   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044   -0.1259   -2.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.3168   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.0326   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240    0.0332    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2351    0.3670   -0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2401   -0.3624    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5213    0.1543   -0.0461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    0.5971    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097    0.5357    2.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7214    1.1292    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1841    1.2179   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4288    1.7119   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802    1.7941   -2.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2456    2.1392    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5076    2.6465   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    2.0567    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6428    2.4949    2.3628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.5548    1.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.7892   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7599   -1.8485   -1.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -2.3035    0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -3.1829   -0.3916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522   -1.1993    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676   -1.6457    1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -1.0457    0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953   -0.2554    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    1.2919    1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    2.0314    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2269    0.3639    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    0.9672    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869   -0.7638    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5656    0.3081   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    2.2118    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672   -1.3906    1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -2.2564   -0.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   -0.8263   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -0.5535   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.0293   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.7032   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352    0.8906    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824   -0.3357    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5262    0.8768   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2399    1.4683   -3.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8442    2.7101   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5546    2.8613    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776    1.4850    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.4452   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -0.9444   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -2.9319    1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.8531    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -0.9356    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -2.3526    0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -0.7457    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -2.1298    0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.4353    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.8341    1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 15 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  8 34  1  0
 34 35  1  0
 35  5  1  0
 32 13  1  0
 27 19  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 15 50  1  0
 20 51  1  0
 22 52  1  0
 24 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 33 61  1  0
 34 62  1  0
 34 63  1  0
 35 64  1  0
 35 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl 3,4,5-trihydroxybenzoic acid	HMDB
Eucaglobulin	MeSH

Chemical Formula

C₂₃H₃₀O₁₂

Average Molecular Weight

498.4771

Monoisotopic Molecular Weight

498.173726424

IUPAC Name

3,4,5-trihydroxy-6-{[4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

3,4,5-trihydroxy-6-{[4-(2-hydroxypropan-2-yl)cyclohex-1-ene-1-carbonyloxy]methyl}oxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

241130-84-7

SMILES

CC(C)(O)C1CCC(=CC1)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3

InChI Key

GMBUWWLCKJYTTG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Monocyclic monoterpenoid
Aromatic monoterpenoid
Monoterpenoid
Benzoate ester
P-menthane monoterpenoid
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036742)

Source

Endogenous

Endogenous (HMDB: HMDB0036742)

Animal

Animal (HMDB: HMDB0036742)

Exogenous

Food

Food (HMDB: HMDB0036742)

Exogenous (HMDB: HMDB0036742)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036742)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036742)

Lipid metabolism pathway (HMDB: HMDB0036742)

Biochemical process

Lipid transport (HMDB: HMDB0036742)

Role

Biological role

Energy source (HMDB: HMDB0036742)

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	975.1 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.88 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.92	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	118.38 m³·mol⁻¹	ChemAxon
Polarizability	49.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	211.898	31661259
DarkChem	[M-H]-	205.329	31661259
DeepCCS	[M+H]+	208.289	30932474
DeepCCS	[M-H]-	205.893	30932474
DeepCCS	[M-2H]-	238.777	30932474
DeepCCS	[M+Na]+	214.201	30932474
AllCCS	[M+H]+	213.7	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	215.3	32859911
AllCCS	[M+Na]+	215.7	32859911
AllCCS	[M-H]-	206.5	32859911
AllCCS	[M+Na-2H]-	207.9	32859911
AllCCS	[M+HCOO]-	209.6	32859911

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.	4.37 minutes	32390414
Predicted by Siyang on May 30, 2022	11.5589 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	113.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2004.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	176.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	466.3 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	473.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	256.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	763.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	369.8 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	1201.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.5 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	230.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Eucaglobulin	CC(C)(O)C1CCC(=CC1)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	5208.2	Standard polar	33892256
Eucaglobulin	CC(C)(O)C1CCC(=CC1)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3995.6	Standard non polar	33892256
Eucaglobulin	CC(C)(O)C1CCC(=CC1)C(=O)OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4348.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Eucaglobulin,1TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)CC1	4469.4	Semi standard non polar	33892256
Eucaglobulin,1TMS,isomer #2	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	4332.8	Semi standard non polar	33892256
Eucaglobulin,1TMS,isomer #3	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)CC1	4254.7	Semi standard non polar	33892256
Eucaglobulin,1TMS,isomer #4	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4385.7	Semi standard non polar	33892256
Eucaglobulin,1TMS,isomer #5	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4376.9	Semi standard non polar	33892256
Eucaglobulin,1TMS,isomer #6	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4374.8	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	4274.1	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #10	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4202.8	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #11	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4129.0	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #12	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4126.9	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #13	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4119.0	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #14	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4315.6	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #15	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4309.9	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #16	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4301.4	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)CC1	4168.2	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4393.6	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4368.1	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #5	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4380.2	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #6	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	4196.2	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #7	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	4102.8	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #8	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4217.9	Semi standard non polar	33892256
Eucaglobulin,2TMS,isomer #9	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4176.3	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	4081.0	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #10	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4315.9	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #11	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4293.0	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #12	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	4018.1	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #13	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4077.7	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #14	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4061.7	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #15	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4063.9	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #16	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4014.3	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #17	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4009.1	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #18	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	3999.6	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #19	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4115.6	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	4028.7	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #20	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4133.7	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #21	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4108.8	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #22	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4057.1	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #23	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4076.6	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #24	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4062.1	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #25	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4276.3	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4156.6	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4093.9	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #5	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4128.7	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #6	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4062.5	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #7	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4098.5	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #8	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4057.9	Semi standard non polar	33892256
Eucaglobulin,3TMS,isomer #9	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4303.7	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)CC1	3989.1	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #10	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4055.7	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #11	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4032.5	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #12	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4057.9	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #13	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4054.5	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #14	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4265.8	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #15	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	3982.7	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #16	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	3973.8	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #17	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	3974.2	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #18	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4038.9	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #19	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4051.3	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	4017.8	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #20	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4044.6	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #21	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	3992.0	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #22	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4010.7	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #23	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	3997.5	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #24	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4120.7	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #25	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4053.1	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4042.3	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	4013.7	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #5	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	3977.3	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #6	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	4005.1	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #7	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	3973.5	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #8	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4058.7	Semi standard non polar	33892256
Eucaglobulin,4TMS,isomer #9	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4081.5	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)CC1	3971.1	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #10	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4063.4	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #11	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4038.7	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #12	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	3993.4	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #13	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4004.4	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #14	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4006.0	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #15	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4054.9	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #16	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4014.5	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)CC1	3985.2	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #3	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)CC1	3969.6	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #4	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	4021.4	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #5	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	4031.8	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #6	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4044.5	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #7	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)CC1	3986.2	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #8	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)CC1	3998.5	Semi standard non polar	33892256
Eucaglobulin,5TMS,isomer #9	CC(C)(O[Si](C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)CC1	4007.3	Semi standard non polar	33892256
Eucaglobulin,1TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)CC1	4701.7	Semi standard non polar	33892256
Eucaglobulin,1TBDMS,isomer #2	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)CC1	4564.5	Semi standard non polar	33892256
Eucaglobulin,1TBDMS,isomer #3	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)CC1	4496.5	Semi standard non polar	33892256
Eucaglobulin,1TBDMS,isomer #4	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4640.3	Semi standard non polar	33892256
Eucaglobulin,1TBDMS,isomer #5	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4626.5	Semi standard non polar	33892256
Eucaglobulin,1TBDMS,isomer #6	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4627.6	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)CC1	4710.6	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #10	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4633.6	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #11	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4601.1	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #12	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4622.6	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #13	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4599.9	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #14	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4742.7	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #15	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4745.2	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #16	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	4728.7	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)CC1	4649.9	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4812.9	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4792.4	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #5	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4790.4	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #6	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)CC1	4623.5	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #7	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)CC1	4563.4	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #8	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4651.4	Semi standard non polar	33892256
Eucaglobulin,2TBDMS,isomer #9	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4631.4	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)CC1	4775.5	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #10	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4861.4	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #11	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	4835.2	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #12	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(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)=C3)C(O)C(O)C2O)CC1	4677.1	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #13	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4731.3	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #14	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4745.8	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #15	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4724.7	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #16	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4675.7	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #17	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4695.3	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #18	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4668.7	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #19	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4743.6	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)CC1	4726.3	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #20	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4750.2	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #21	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	4743.6	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #22	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4753.8	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #23	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4762.2	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #24	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)CC1	4766.2	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #25	CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)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)CC1	4848.3	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #3	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4760.1	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #4	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4757.5	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #5	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4743.8	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #6	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)CC1	4765.0	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #7	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4805.1	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #8	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)CC1	4770.3	Semi standard non polar	33892256
Eucaglobulin,3TBDMS,isomer #9	CC(C)(O[Si](C)(C)C(C)(C)C)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)CC1	4847.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Eucaglobulin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6974500000-b4a868ff2b0bcb738b51	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eucaglobulin GC-MS (2 TMS) - 70eV, Positive	splash10-004i-4395307000-2ac94130064d5328d455	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Eucaglobulin 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 - Eucaglobulin 10V, Positive-QTOF	splash10-0fl0-0902300000-abad2c9ec5cf16abbece	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 20V, Positive-QTOF	splash10-0uk9-0901100000-fafb1a5d92b07d17f110	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 40V, Positive-QTOF	splash10-0v6r-0900000000-9ebd880368985e1dd7ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 10V, Negative-QTOF	splash10-014i-0900200000-1be1963d723d4a840670	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 20V, Negative-QTOF	splash10-016r-0900000000-b830818f3067d645d76d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 40V, Negative-QTOF	splash10-00lr-1900000000-50c93488e244f053d78f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 10V, Negative-QTOF	splash10-00os-0904800000-53e72f9defa9d3101947	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 20V, Negative-QTOF	splash10-0fb9-1902300000-17f56a54cefd4c8108d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 40V, Negative-QTOF	splash10-004i-1900000000-609a188ca5ddbcd18cf7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 10V, Positive-QTOF	splash10-01qa-0703900000-3d2988b8f4b4bb0e25ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 20V, Positive-QTOF	splash10-0uds-1912200000-18318061b9e7e731f18b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Eucaglobulin 40V, Positive-QTOF	splash10-0i2a-1910100000-0ba1d728bfd07b05976c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB015680

KNApSAcK ID

C00033838

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

85173339

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1856851

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Eucaglobulin (HMDB0036742)

MOL for HMDB0036742 (Eucaglobulin)

3D MOL for HMDB0036742 (Eucaglobulin)

3D SDF for HMDB0036742 (Eucaglobulin)

3D-SDF for HMDB0036742 (Eucaglobulin)

PDB for HMDB0036742 (Eucaglobulin)

3D PDB for HMDB0036742 (Eucaglobulin)

SMILES for HMDB0036742 (Eucaglobulin)

INCHI for HMDB0036742 (Eucaglobulin)

Structure for HMDB0036742 (Eucaglobulin)

3D Structure for HMDB0036742 (Eucaglobulin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra