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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:55 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030934

Secondary Accession Numbers

HMDB30934

Metabolite Identification

Common Name

Triglochinin

Description

Triglochinin belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Triglochinin has been detected, but not quantified in, green vegetables. This could make triglochinin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Triglochinin.

Structure

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

HMDB0030934
     RDKit          3D
Triglochinin
 42 42  0  0  0  0  0  0  0  0999 V2000
    1.1909    3.1968   -0.3717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    2.0345   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.6091   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.1419   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    0.2660   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.7984   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.5928   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.9600   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -1.8505    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.3159    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.6098    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    0.2652    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.1387    2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.6757    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    2.0771    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.0559   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.6423   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.0858   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.8430    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    2.0961    0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    0.1728    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.5378   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.9105   -1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.0922   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2716   -1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.1523   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.2206   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -2.3012    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -2.6657   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -2.6307   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.0279    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.7147   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.7607    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.4076    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.2319    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.3925    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    1.7413   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.9932   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.8439    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -1.9042    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.9761   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -3.7288   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 14  5  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 25 42  1  0
M  END


  Mrv0541 02241215392D          

 25 25  0  0  0  0            999 V2000
   -0.7397   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977    0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227   -1.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    0.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895    1.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3895   -0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850    1.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850   -1.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  3  0  0  0  0
  4  8  1  0  0  0  0
  5 17  2  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030934

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(O\C(C#N)=C(/CC(O)=O)\C=C\C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1+,7-6-

> <INCHI_KEY>
LABCALMTQNDOAI-RPRRTJJHSA-N

> <FORMULA>
C14H17NO10

> <MOLECULAR_WEIGHT>
359.2855

> <EXACT_MASS>
359.085245769

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
32.20891791974299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-4-[cyano({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methylidene]hex-2-enedioic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.7411873943333336

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8939048574152735

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9813806571706207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092710791522

> <JCHEM_POLAR_SURFACE_AREA>
197.76999999999998

> <JCHEM_REFRACTIVITY>
78.83399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-4-[cyano({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methylidene]hex-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030934
     RDKit          3D
Triglochinin
 42 42  0  0  0  0  0  0  0  0999 V2000
    1.1909    3.1968   -0.3717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    2.0345   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.6091   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.1419   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    0.2660   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.7984   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.5928   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.9600   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -1.8505    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.3159    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.6098    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    0.2652    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.1387    2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.6757    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    2.0771    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.0559   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.6423   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.0858   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.8430    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    2.0961    0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    0.1728    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.5378   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.9105   -1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.0922   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2716   -1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.1523   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.2206   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -2.3012    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -2.6657   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -2.6307   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.0279    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.7147   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.7607    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.4076    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.2319    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.3925    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    1.7413   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.9932   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.8439    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -1.9042    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.9761   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -3.7288   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 14  5  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 25 42  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      -1.381  -0.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.159  -0.712   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.929  -2.047   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.929   0.622   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.151  -2.047   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.151   0.622   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.469  -2.047   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.699   1.957   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.469   0.622   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.009   0.622   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.779   1.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.009   3.289   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.469   3.289   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.691   0.622   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.460   1.957   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.460  -0.712   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.691  -2.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.779  -3.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.779  -0.712   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.319  -0.712   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.319   1.957   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.779   4.623   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.699   4.623   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.381  -4.623   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.319  -3.135   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   17                                                       
CONECT    6    1   14                                                       
CONECT    7    3                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   22                                                  
CONECT   13    8   12   23                                                  
CONECT   14    6   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   24   25                                                  
CONECT   19   10   20                                                       
CONECT   20   19                                                            
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   18                                                            
CONECT   25   18                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0030934
HETATM    1  N1  UNL     1       1.191   3.197  -0.372  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.156   2.035  -0.426  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.127   0.609  -0.514  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.000  -0.142  -0.694  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.327   0.266  -0.414  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.151  -0.798  -0.742  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.488  -0.593  -0.522  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.101  -1.960  -0.200  1.00  0.00           C  
HETATM    9  O3  UNL     1      -5.472  -1.851   0.041  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.788   0.316   0.630  1.00  0.00           C  
HETATM   11  O4  UNL     1      -4.011   1.610   0.165  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.708   0.265   1.676  1.00  0.00           C  
HETATM   13  O5  UNL     1      -3.063   1.139   2.700  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.412   0.676   1.015  1.00  0.00           C  
HETATM   15  O6  UNL     1      -1.366   2.077   1.083  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.283  -0.056  -0.414  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.545   0.642  -0.220  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.725   0.086  -0.101  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.956   0.843   0.090  1.00  0.00           C  
HETATM   20  O7  UNL     1       5.980   2.096   0.156  1.00  0.00           O  
HETATM   21  O8  UNL     1       7.159   0.173   0.206  1.00  0.00           O  
HETATM   22  C13 UNL     1       2.315  -1.538  -0.493  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.076  -1.911  -1.713  1.00  0.00           C  
HETATM   24  O9  UNL     1       3.547  -1.092  -2.537  1.00  0.00           O  
HETATM   25  O10 UNL     1       3.276  -3.272  -1.950  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.509   1.152  -1.081  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.039  -0.221  -1.412  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.622  -2.301   0.759  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.905  -2.666  -1.029  1.00  0.00           H  
HETATM   30  H5  UNL     1      -5.951  -2.631  -0.385  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.732  -0.028   1.100  1.00  0.00           H  
HETATM   32  H7  UNL     1      -4.922   1.715  -0.213  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.614  -0.761   2.043  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.230   1.408   3.173  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.562   0.232   1.571  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.787   2.393   1.804  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.521   1.741  -0.167  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.777  -0.993  -0.140  1.00  0.00           H  
HETATM   39  H14 UNL     1       7.204  -0.844   0.301  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.837  -1.904   0.429  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.292  -1.976  -0.501  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.796  -3.729  -2.700  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   26
CONECT    6    7
CONECT    7    8   10   27
CONECT    8    9   28   29
CONECT    9   30
CONECT   10   11   12   31
CONECT   11   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15   35
CONECT   15   36
CONECT   16   17   22
CONECT   17   18   18   37
CONECT   18   19   38
CONECT   19   20   20   21
CONECT   21   39
CONECT   22   23   40   41
CONECT   23   24   24   25
CONECT   25   42
END

HMDB0030934
     RDKit          3D
Triglochinin
 42 42  0  0  0  0  0  0  0  0999 V2000
    1.1909    3.1968   -0.3717 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    2.0345   -0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.6091   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.1419   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    0.2660   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.7984   -0.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884   -0.5928   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1013   -1.9600   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722   -1.8505    0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    0.3159    0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    1.6098    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    0.2652    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.1387    2.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4121    0.6757    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    2.0771    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831   -0.0559   -0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.6423   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.0858   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.8430    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    2.0961    0.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    0.1728    0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.5378   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -1.9105   -1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474   -1.0922   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2716   -1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    1.1523   -1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -0.2206   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -2.3012    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9053   -2.6657   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9507   -2.6307   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.0279    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.7147   -0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.7607    2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    1.4076    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.2319    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868    2.3925    1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209    1.7413   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773   -0.9932   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -0.8439    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367   -1.9042    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918   -1.9761   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -3.7288   -2.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 14  5  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 25 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4E)-4-[Cyano({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methylidene]hex-2-enedioate	HMDB
Triglochinin	MeSH

Chemical Formula

C₁₄H₁₇NO₁₀

Average Molecular Weight

359.2855

Monoisotopic Molecular Weight

359.085245769

IUPAC Name

(2E,4E)-4-[cyano({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methylidene]hex-2-enedioic acid

Traditional Name

(2E,4E)-4-[cyano({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methylidene]hex-2-enedioic acid

CAS Registry Number

28876-11-1

SMILES

OCC1OC(O\C(C#N)=C(/CC(O)=O)\C=C\C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H17NO10/c15-4-7(6(3-10(19)20)1-2-9(17)18)24-14-13(23)12(22)11(21)8(5-16)25-14/h1-2,8,11-14,16,21-23H,3,5H2,(H,17,18)(H,19,20)/b2-1+,7-6-

InChI Key

LABCALMTQNDOAI-RPRRTJJHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
O-glycosyl compound
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Fatty acid
Fatty acyl
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Carboxylic acid
Polyol
Oxacycle
Nitrile
Carbonitrile
Organic nitrogen compound
Primary alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030934)
Cytoplasm (HMDB: HMDB0030934)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030934)

Source

Exogenous

Food

Food (HMDB: HMDB0030934)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0030934)

Not Available

Nutrient (HMDB: HMDB0030934)

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	1000000 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	8.64 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-2.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.83 m³·mol⁻¹	ChemAxon
Polarizability	32.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.267	31661259
DarkChem	[M-H]-	180.359	31661259
DeepCCS	[M+H]+	178.561	30932474
DeepCCS	[M-H]-	176.107	30932474
DeepCCS	[M-2H]-	210.522	30932474
DeepCCS	[M+Na]+	185.722	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	180.3	32859911
AllCCS	[M+Na]+	181.0	32859911
AllCCS	[M-H]-	176.2	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triglochinin	OCC1OC(O\C(C#N)=C(/CC(O)=O)\C=C\C(O)=O)C(O)C(O)C1O	4207.8	Standard polar	33892256
Triglochinin	OCC1OC(O\C(C#N)=C(/CC(O)=O)\C=C\C(O)=O)C(O)C(O)C1O	2789.2	Standard non polar	33892256
Triglochinin	OCC1OC(O\C(C#N)=C(/CC(O)=O)\C=C\C(O)=O)C(O)C(O)C1O	3234.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triglochinin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O)C1O	3139.1	Semi standard non polar	33892256
Triglochinin,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O)C1O	3139.6	Semi standard non polar	33892256
Triglochinin,1TMS,isomer #3	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O)C1O	3119.6	Semi standard non polar	33892256
Triglochinin,1TMS,isomer #4	C[Si](C)(C)OC1C(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)OC(CO)C(O)C1O	3138.7	Semi standard non polar	33892256
Triglochinin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C1O	3126.2	Semi standard non polar	33892256
Triglochinin,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C1O	3135.3	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O)C(O)C1O	3094.0	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #10	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3098.7	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3085.6	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3103.7	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C)C1O	3166.0	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #14	C[Si](C)(C)OC1C(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3154.2	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C1O[Si](C)(C)C	3157.4	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O)C(O)C1O	3119.5	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O	3164.7	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O	3151.6	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C	3166.5	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O)C1O	3044.2	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3124.4	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3113.7	Semi standard non polar	33892256
Triglochinin,2TMS,isomer #9	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3128.4	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O)C(O)C1O	2956.6	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3123.8	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2963.4	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2960.6	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2952.3	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #14	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3046.2	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #15	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3065.4	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #16	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3020.8	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #17	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3038.3	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #18	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3056.7	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #19	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O	3053.6	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3139.9	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O	3032.5	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C	3042.9	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3055.8	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3027.8	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3055.5	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3105.0	Semi standard non polar	33892256
Triglochinin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3144.1	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2944.0	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3087.3	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #11	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2937.3	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #12	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2940.2	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #13	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2914.0	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #14	C[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2994.6	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #15	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3002.6	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2953.8	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2946.7	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3017.8	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3022.9	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3033.3	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2994.8	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3028.2	Semi standard non polar	33892256
Triglochinin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3020.9	Semi standard non polar	33892256
Triglochinin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2937.5	Semi standard non polar	33892256
Triglochinin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2937.0	Semi standard non polar	33892256
Triglochinin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2955.6	Semi standard non polar	33892256
Triglochinin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2988.5	Semi standard non polar	33892256
Triglochinin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2975.9	Semi standard non polar	33892256
Triglochinin,5TMS,isomer #6	C[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2878.0	Semi standard non polar	33892256
Triglochinin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2869.8	Semi standard non polar	33892256
Triglochinin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O)C1O	3324.0	Semi standard non polar	33892256
Triglochinin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O)C1O	3366.3	Semi standard non polar	33892256
Triglochinin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O)C1O	3319.0	Semi standard non polar	33892256
Triglochinin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)OC(CO)C(O)C1O	3362.5	Semi standard non polar	33892256
Triglochinin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C1O	3358.6	Semi standard non polar	33892256
Triglochinin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C1O	3364.9	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O)C(O)C(O)C1O	3444.8	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3479.3	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3482.4	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3475.9	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3538.8	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3516.8	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3527.7	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3484.1	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3505.3	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3504.3	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3503.8	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O)C1O	3470.6	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3509.8	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3506.8	Semi standard non polar	33892256
Triglochinin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3500.6	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3590.8	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3688.4	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3617.5	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3621.7	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3615.9	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3660.6	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3655.9	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3642.1	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3659.6	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3646.8	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3647.0	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3607.7	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3675.5	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3639.2	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3604.4	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3645.8	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3653.6	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3641.0	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3677.9	Semi standard non polar	33892256
Triglochinin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3675.9	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3764.2	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3824.9	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3799.6	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3786.7	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(\C#N)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3785.2	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC(/C=C/C(=O)O)=C(/C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3796.9	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)/C=C/C(CC(=O)O)=C(\C#N)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3812.6	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3803.9	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3772.5	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3818.5	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3810.1	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3832.6	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3807.9	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3802.4	Semi standard non polar	33892256
Triglochinin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(O/C(C#N)=C(/C=C/C(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3823.4	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 - Triglochinin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7839000000-b68ec06cb0de7100542b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triglochinin GC-MS (4 TMS) - 70eV, Positive	splash10-001i-3601169000-c047dd1c8eca8816f80b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triglochinin 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 - Triglochinin 10V, Positive-QTOF	splash10-01x4-0819000000-36e1be9775e10a07d61a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 20V, Positive-QTOF	splash10-0uea-0900000000-080670c05240455572aa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 40V, Positive-QTOF	splash10-0udl-1900000000-2cf804b3f619fc6ae590	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 10V, Negative-QTOF	splash10-0a4j-1729000000-720255b4ac45137ce6f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 20V, Negative-QTOF	splash10-0f6t-1912000000-822dcd3b29cdfac1ff44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 40V, Negative-QTOF	splash10-0udv-3900000000-6d3a53f7de16cddb735a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 10V, Positive-QTOF	splash10-01ox-0209000000-46e2a1f596b6856f04e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 20V, Positive-QTOF	splash10-03ed-0958000000-fd43f409f91bd5411383	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 40V, Positive-QTOF	splash10-0079-2920000000-89d4e095835c67deb935	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 10V, Negative-QTOF	splash10-0f6t-0972000000-1955672129be8cc2be8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 20V, Negative-QTOF	splash10-0f6t-0690000000-1d3cea022233a8169fcd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triglochinin 40V, Negative-QTOF	splash10-0udi-1900000000-92633d898c6b2ba3d522	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB002903

KNApSAcK ID

C00001457

Chemspider ID

11671601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6088720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1406581

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Triglochinin (HMDB0030934)

MOL for HMDB0030934 (Triglochinin)

3D MOL for HMDB0030934 (Triglochinin)

3D SDF for HMDB0030934 (Triglochinin)

3D-SDF for HMDB0030934 (Triglochinin)

PDB for HMDB0030934 (Triglochinin)

3D PDB for HMDB0030934 (Triglochinin)

SMILES for HMDB0030934 (Triglochinin)

INCHI for HMDB0030934 (Triglochinin)

Structure for HMDB0030934 (Triglochinin)

3D Structure for HMDB0030934 (Triglochinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra