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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:02 UTC

Update Date

2022-03-07 02:53:05 UTC

HMDB ID

HMDB0031723

Secondary Accession Numbers

HMDB31723

Metabolite Identification

Common Name

Trichocarposide

Description

Trichocarposide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review a significant number of articles have been published on Trichocarposide.

Structure

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


  Mrv0541 05061306052D          

 31 33  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 16  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0031723
     RDKit          3D
Trichocarposide
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.6179   -0.3758   -1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -0.2268   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.0581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    0.1888    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    0.3470   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.0125   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    0.2233   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    0.7825   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    1.0055   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816    1.1466    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    0.9208    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.2407    0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.3763    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.3686   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -0.6145   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.4787   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    0.5039   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.0324    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.7262    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    1.2694    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    2.1957    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    2.5048    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640    1.9561   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    2.0823   -1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    3.2928   -2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.8509   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -1.6747   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -2.7911    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -4.0264   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.2116    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -3.3906    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.0998   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.2482    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -0.4507   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   -0.1024   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794    1.9015   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    1.5737    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    1.1868    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.6659    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.6526    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.0489   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.5130    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.0119    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.9857    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    2.6303    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    3.1974    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    1.2294   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542    2.3912   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    3.4114   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.1029   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -2.1816   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.9909    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -3.7879   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.8000    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -3.1823    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 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  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 11  5  1  0
 30 14  1  0
 23 18  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END


  Mrv0541 05061306052D          

 31 33  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  4  2  0  0  0  0
 16 14  1  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 16  1  0  0  0  0
 30 22  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031723

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1=CC=CC=C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O9/c23-11-14-3-1-2-4-16(14)30-22-21(28)20(27)19(26)17(31-22)12-29-18(25)10-7-13-5-8-15(24)9-6-13/h1-10,17,19-24,26-28H,11-12H2/b10-7+

> <INCHI_KEY>
ODOVSOIHEQVVMZ-JXMROGBWSA-N

> <FORMULA>
C22H24O9

> <MOLECULAR_WEIGHT>
432.4206

> <EXACT_MASS>
432.142032366

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.25654611829923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.36458803

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200886684720114

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.3979590547159

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9360965929786005

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
108.54779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031723
     RDKit          3D
Trichocarposide
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.6179   -0.3758   -1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -0.2268   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.0581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    0.1888    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    0.3470   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.0125   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    0.2233   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    0.7825   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    1.0055   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816    1.1466    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    0.9208    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.2407    0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.3763    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.3686   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -0.6145   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.4787   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    0.5039   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.0324    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.7262    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    1.2694    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    2.1957    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    2.5048    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640    1.9561   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    2.0823   -1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    3.2928   -2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.8509   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -1.6747   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -2.7911    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -4.0264   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.2116    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -3.3906    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.0998   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.2482    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -0.4507   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   -0.1024   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794    1.9015   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    1.5737    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    1.1868    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.6659    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.6526    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.0489   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.5130    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.0119    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.9857    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    2.6303    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    3.1974    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    1.2294   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542    2.3912   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    3.4114   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.1029   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -2.1816   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.9909    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -3.7879   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.8000    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -3.1823    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 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  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 11  5  1  0
 30 14  1  0
 23 18  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  20.790   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1   14                                                       
CONECT    4    2   16                                                       
CONECT    5    8   13                                                       
CONECT    6    9   13                                                       
CONECT    7   10   13                                                       
CONECT    8    5   15                                                       
CONECT    9    6   15                                                       
CONECT   10    7   18                                                       
CONECT   11   14   23                                                       
CONECT   12   17   29                                                       
CONECT   13    5    6    7                                                  
CONECT   14    3   11   16                                                  
CONECT   15    8    9   24                                                  
CONECT   16    4   14   30                                                  
CONECT   17   12   19   31                                                  
CONECT   18   10   25   29                                                  
CONECT   19   17   20   26                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   30   31                                                  
CONECT   23   11                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   12   18                                                       
CONECT   30   16   22                                                       
CONECT   31   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0031723
HETATM    1  O1  UNL     1       1.618  -0.376  -1.942  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.257  -0.227  -0.897  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.727  -0.058  -1.056  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.504   0.189   0.032  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.930   0.347  -0.064  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.693   0.013  -1.149  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.068   0.223  -1.172  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.686   0.783  -0.103  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.069   1.005  -0.106  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.982   1.147   1.025  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.588   0.921   1.032  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.628  -0.241   0.269  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.343  -0.376   0.664  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.501  -1.369  -0.084  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.199  -0.614  -1.079  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.452  -0.479  -0.543  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.332   0.504  -0.892  1.00  0.00           O  
HETATM   18  C13 UNL     1      -4.225   1.032   0.063  1.00  0.00           C  
HETATM   19  C14 UNL     1      -4.261   0.726   1.386  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.171   1.269   2.264  1.00  0.00           C  
HETATM   21  C16 UNL     1      -6.098   2.196   1.763  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.058   2.505   0.435  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.164   1.956  -0.427  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.192   2.082  -1.912  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.655   3.293  -2.359  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.140  -1.851  -0.868  1.00  0.00           C  
HETATM   27  O7  UNL     1      -4.501  -1.675  -0.831  1.00  0.00           O  
HETATM   28  C21 UNL     1      -2.559  -2.791   0.126  1.00  0.00           C  
HETATM   29  O8  UNL     1      -2.236  -4.026  -0.462  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.309  -2.212   0.783  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.577  -3.391   1.125  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.227  -0.100  -1.972  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.008   0.248   0.990  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.210  -0.451  -2.012  1.00  0.00           H  
HETATM   35  H4  UNL     1       8.584  -0.102  -2.047  1.00  0.00           H  
HETATM   36  H5  UNL     1      10.379   1.902  -0.401  1.00  0.00           H  
HETATM   37  H6  UNL     1       8.472   1.574   1.866  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.064   1.187   1.929  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.381  -0.666   1.772  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.134   0.653   0.724  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.231  -2.049  -0.634  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.367  -0.513   0.559  1.00  0.00           H  
HETATM   43  H12 UNL     1      -3.540   0.012   1.818  1.00  0.00           H  
HETATM   44  H13 UNL     1      -5.181   0.986   3.281  1.00  0.00           H  
HETATM   45  H14 UNL     1      -6.855   2.630   2.437  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.802   3.197   0.070  1.00  0.00           H  
HETATM   47  H16 UNL     1      -5.068   1.229  -2.511  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.354   2.391  -2.063  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.741   3.411  -1.978  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.786  -2.103  -1.872  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.861  -2.182  -0.073  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.299  -2.991   0.912  1.00  0.00           H  
HETATM   53  H22 UNL     1      -1.642  -3.788  -1.231  1.00  0.00           H  
HETATM   54  H23 UNL     1      -1.581  -1.800   1.783  1.00  0.00           H  
HETATM   55  H24 UNL     1       0.194  -3.182   1.713  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6    6   11
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   10
CONECT    9   36
CONECT   10   11   11   37
CONECT   11   38
CONECT   12   13
CONECT   13   14   39   40
CONECT   14   15   30   41
CONECT   15   16
CONECT   16   17   26   42
CONECT   17   18
CONECT   18   19   19   23
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   24
CONECT   24   25   47   48
CONECT   25   49
CONECT   26   27   28   50
CONECT   27   51
CONECT   28   29   30   52
CONECT   29   53
CONECT   30   31   54
CONECT   31   55
END

HMDB0031723
     RDKit          3D
Trichocarposide
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.6179   -0.3758   -1.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -0.2268   -0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.0581   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    0.1888    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296    0.3470   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    0.0125   -1.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0682    0.2233   -1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    0.7825   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687    1.0055   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9816    1.1466    1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5883    0.9208    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -0.2407    0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -0.3763    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -1.3686   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -0.6145   -1.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522   -0.4787   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    0.5039   -0.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    1.0324    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    0.7262    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1707    1.2694    2.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    2.1957    1.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0581    2.5048    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640    1.9561   -0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1922    2.0823   -1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    3.2928   -2.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404   -1.8509   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -1.6747   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -2.7911    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -4.0264   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092   -2.2116    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -3.3906    1.1252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -0.0998   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.2482    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2097   -0.4507   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   -0.1024   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3794    1.9015   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    1.5737    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    1.1868    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -0.6659    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344    0.6526    0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -2.0489   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -0.5130    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403    0.0119    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.9857    3.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554    2.6303    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019    3.1974    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0682    1.2294   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542    2.3912   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    3.4114   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -2.1029   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8609   -2.1816   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -2.9909    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6421   -3.7879   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806   -1.8000    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -3.1823    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 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  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 16 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 11  5  1  0
 30 14  1  0
 23 18  1  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₂H₂₄O₉

Average Molecular Weight

432.4206

Monoisotopic Molecular Weight

432.142032366

IUPAC Name

{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

{3,4,5-trihydroxy-6-[2-(hydroxymethyl)phenoxy]oxan-2-yl}methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

17063-94-4

SMILES

OCC1=CC=CC=C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H24O9/c23-11-14-3-1-2-4-16(14)30-22-21(28)20(27)19(26)17(31-22)12-29-18(25)10-7-13-5-8-15(24)9-6-13/h1-10,17,19-24,26-28H,11-12H2/b10-7+

InChI Key

ODOVSOIHEQVVMZ-JXMROGBWSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Phenoxy compound
Benzyl alcohol
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Oxane
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Primary alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031723)
Cytoplasm (HMDB: HMDB0031723)

Source

Endogenous

Endogenous (HMDB: HMDB0031723)

Exogenous

Food

Food (HMDB: HMDB0031723)

Exogenous (HMDB: HMDB0031723)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	180 - 182 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1296 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	0.52 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.36	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.55 m³·mol⁻¹	ChemAxon
Polarizability	43.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.91	30932474
DeepCCS	[M-H]-	189.552	30932474
DeepCCS	[M-2H]-	223.583	30932474
DeepCCS	[M+Na]+	199.315	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.5	32859911
AllCCS	[M+NH4]+	203.9	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.8	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.	5.26 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1881 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.03 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	70.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1912.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	144.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	93.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	418.2 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	392.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	260.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	862.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	446.7 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	1240.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	317.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.8 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	41.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trichocarposide	OCC1=CC=CC=C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	5206.4	Standard polar	33892256
Trichocarposide	OCC1=CC=CC=C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	4041.3	Standard non polar	33892256
Trichocarposide	OCC1=CC=CC=C1OC1OC(COC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C(O)C1O	4124.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trichocarposide,1TMS,isomer #1	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	3988.1	Semi standard non polar	33892256
Trichocarposide,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O)C2O)C=C1	3943.0	Semi standard non polar	33892256
Trichocarposide,1TMS,isomer #3	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O)C1O	3952.1	Semi standard non polar	33892256
Trichocarposide,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C1O	3921.1	Semi standard non polar	33892256
Trichocarposide,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=CC=C2CO)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	3956.0	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #1	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3891.3	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #10	C[Si](C)(C)OC1C(OC2=CC=CC=C2CO)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	3886.0	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #2	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3882.8	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #3	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3841.6	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #4	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3892.2	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3862.1	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3829.7	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3861.4	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #8	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O[Si](C)(C)C)C1O	3902.8	Semi standard non polar	33892256
Trichocarposide,2TMS,isomer #9	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O)C1O[Si](C)(C)C	3880.9	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #1	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3804.0	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #10	C[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3875.3	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #2	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3780.5	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #3	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3809.6	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #4	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3807.8	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #5	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3823.6	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #6	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3810.8	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3797.3	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3813.6	Semi standard non polar	33892256
Trichocarposide,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3798.7	Semi standard non polar	33892256
Trichocarposide,4TMS,isomer #1	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3765.7	Semi standard non polar	33892256
Trichocarposide,4TMS,isomer #2	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3786.9	Semi standard non polar	33892256
Trichocarposide,4TMS,isomer #3	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3759.7	Semi standard non polar	33892256
Trichocarposide,4TMS,isomer #4	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3811.5	Semi standard non polar	33892256
Trichocarposide,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3805.6	Semi standard non polar	33892256
Trichocarposide,5TMS,isomer #1	C[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3762.9	Semi standard non polar	33892256
Trichocarposide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O	4220.8	Semi standard non polar	33892256
Trichocarposide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O)C2O)C=C1	4219.4	Semi standard non polar	33892256
Trichocarposide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O)C1O	4219.9	Semi standard non polar	33892256
Trichocarposide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C1O	4196.2	Semi standard non polar	33892256
Trichocarposide,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2CO)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O	4227.9	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	4408.5	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2CO)OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4372.4	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4358.6	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4321.5	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4367.0	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4395.6	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4375.0	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4398.3	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O[Si](C)(C)C(C)(C)C)C1O	4376.5	Semi standard non polar	33892256
Trichocarposide,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O)C1O[Si](C)(C)C(C)(C)C	4357.3	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4536.2	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(COC(=O)/C=C/C2=CC=C(O)C=C2)OC(OC2=CC=CC=C2CO)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4524.1	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4515.4	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4540.2	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4450.2	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4484.2	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4468.9	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4549.5	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4560.0	Semi standard non polar	33892256
Trichocarposide,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4528.7	Semi standard non polar	33892256
Trichocarposide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4661.2	Semi standard non polar	33892256
Trichocarposide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4719.7	Semi standard non polar	33892256
Trichocarposide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4674.9	Semi standard non polar	33892256
Trichocarposide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1=CC=CC=C1OC1OC(COC(=O)/C=C/C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4604.6	Semi standard non polar	33892256
Trichocarposide,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OCC2OC(OC3=CC=CC=C3CO)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)C=C1	4703.7	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 - Trichocarposide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aos-3961400000-9d3ebfe985f0910bb19e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trichocarposide GC-MS (3 TMS) - 70eV, Positive	splash10-001i-4633229000-ddee7bda66d33f267345	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trichocarposide 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 - Trichocarposide 10V, Positive-QTOF	splash10-0690-0920300000-c2e0da4adaf1a2ba4a61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 20V, Positive-QTOF	splash10-0a6r-0900000000-ee9c141b74d3fc89d338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 40V, Positive-QTOF	splash10-0a6r-1900000000-050e0d1b59f5f2609e17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 10V, Negative-QTOF	splash10-03ea-0910300000-035ff8dc7273765b276c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 20V, Negative-QTOF	splash10-03ka-1900000000-617a80f52c455fc453b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 40V, Negative-QTOF	splash10-006x-5900000000-b490c9fe32297400b577	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 10V, Positive-QTOF	splash10-0a59-0900500000-1f26f93452dc823f8f01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 20V, Positive-QTOF	splash10-066s-0962200000-12869a46bfc0b6f74fa3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 40V, Positive-QTOF	splash10-014i-0900000000-507433465a9f4390cb1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 10V, Negative-QTOF	splash10-001i-0311900000-c69a636d6d8bdda14ef0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 20V, Negative-QTOF	splash10-0aor-0952100000-cebe8228da1ba3401602	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trichocarposide 40V, Negative-QTOF	splash10-014i-2900100000-ae6180556ed009740f53	2021-09-22	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

FDB008386

KNApSAcK ID

C00053983

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

131751185

PDB ID

Not Available

ChEBI ID

176098

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827611

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 Trichocarposide (HMDB0031723)

MOL for HMDB0031723 (Trichocarposide)

3D MOL for HMDB0031723 (Trichocarposide)

3D SDF for HMDB0031723 (Trichocarposide)

3D-SDF for HMDB0031723 (Trichocarposide)

PDB for HMDB0031723 (Trichocarposide)

3D PDB for HMDB0031723 (Trichocarposide)

SMILES for HMDB0031723 (Trichocarposide)

INCHI for HMDB0031723 (Trichocarposide)

Structure for HMDB0031723 (Trichocarposide)

3D Structure for HMDB0031723 (Trichocarposide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra