Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:29 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030864

Secondary Accession Numbers

HMDB30864

Metabolite Identification

Common Name

Trifolin

Description

Trifolin, also known as trifolioside, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Trifolin has been detected, but not quantified in, horseradishes (Armoracia rusticana). This could make trifolin a potential biomarker for the consumption of these foods. Trifolin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Trifolin.

Structure

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


  Mrv1652309272007342D          

 32 35  0  0  0  0            999 V2000
 9999.6268 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.054210000.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4842 9997.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1982 9997.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6268 9999.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6248 9997.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0542 9996.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.198210003.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2013 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771710002.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201910002.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.487410001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.487410000.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201810000.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484310003.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769910003.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055410003.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055410002.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769810001.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484310002.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627710002.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913410001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913410000.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627710000.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110000.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9998.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0549 9997.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7694 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7694 9998.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 26 25  2  0  0  0  0
 26 18  1  0  0  0  0
 22 11  2  0  0  0  0
 14 23  2  0  0  0  0
  1 24  2  0  0  0  0
 25  2  1  0  0  0  0
 15  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14  9  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 31 32  1  0  0  0  0
 27  2  1  6  0  0  0
 31  3  1  6  0  0  0
 30  7  1  6  0  0  0
 29  6  1  6  0  0  0
 28  5  1  1  0  0  0
M  END

HMDB0030864
     RDKit          3D
Trifolin
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0702    2.6677   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    1.9390   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    0.5948   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.1333   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.3173   -0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041    0.7300   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    0.2948    0.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2142    1.3835    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.8399   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.8963    0.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3933   -0.6164    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.1992   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7814   -0.1386   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.4149   -1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7560   -2.6552   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.1688   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.5920   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -2.2615   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -3.6399   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -4.3168   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.6933   -0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -3.6428    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.2906    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    0.4229    0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.6747    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    2.1336    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    3.4575    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405    3.9532    2.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    4.2882    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    3.8385    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    4.7009    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.5158    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.5313    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.0045    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    2.2107    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    0.9310    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    2.8329   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -1.8053    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.2794   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -2.1466   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.1131   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -1.4915   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.5476    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.7695   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -4.1517   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -6.2767   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -4.1784    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.7730    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.4333    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.9197    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    5.3480    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    4.6681    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  1
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  6
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END


  Mrv1652309272007342D          

 32 35  0  0  0  0            999 V2000
 9999.6268 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.054210000.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4842 9997.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1982 9997.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6268 9999.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6248 9997.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0542 9996.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.198210003.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2013 9999.6980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.771710002.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201910002.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.487410001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.487410000.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.201810000.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484310003.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769910003.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055410003.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.055410002.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769810001.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.484310002.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627710002.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913410001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.913410000.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627710000.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110000.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.342110001.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9998.6823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3404 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0549 9997.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7694 9997.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.7694 9998.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 26 25  2  0  0  0  0
 26 18  1  0  0  0  0
 22 11  2  0  0  0  0
 14 23  2  0  0  0  0
  1 24  2  0  0  0  0
 25  2  1  0  0  0  0
 15  8  1  0  0  0  0
 12 10  1  0  0  0  0
 14  9  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 31 32  1  0  0  0  0
 27  2  1  6  0  0  0
 31  3  1  6  0  0  0
 30  7  1  6  0  0  0
 29  6  1  6  0  0  0
 28  5  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0030864

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1

> <INCHI_KEY>
JPUKWEQWGBDDQB-DTGCRPNFSA-N

> <FORMULA>
C21H20O11

> <MOLECULAR_WEIGHT>
448.3769

> <EXACT_MASS>
448.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47471851126049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
0.15873002566666658

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.869704355311086

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3723484229657545

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
107.29459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifolin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030864
     RDKit          3D
Trifolin
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0702    2.6677   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    1.9390   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    0.5948   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.1333   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.3173   -0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041    0.7300   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    0.2948    0.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2142    1.3835    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.8399   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.8963    0.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3933   -0.6164    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.1992   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7814   -0.1386   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.4149   -1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7560   -2.6552   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.1688   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.5920   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -2.2615   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -3.6399   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -4.3168   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.6933   -0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -3.6428    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.2906    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    0.4229    0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.6747    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    2.1336    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    3.4575    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405    3.9532    2.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    4.2882    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    3.8385    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    4.7009    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.5158    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.5313    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.0045    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    2.2107    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    0.9310    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    2.8329   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -1.8053    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.2794   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -2.1466   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.1131   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -1.4915   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.5476    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.7695   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -4.1517   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -6.2767   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -4.1784    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.7730    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.4333    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.9197    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    5.3480    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    4.6681    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  1
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  6
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8665.9708666.103   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8668.6358667.651   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8671.3048661.898   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8672.6378662.670   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8665.9708664.979   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8665.9668661.894   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0    8668.6358660.353   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8672.6378673.055   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8663.3098666.103   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8660.6418670.744   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8663.3108670.736   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.9768669.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8661.9768668.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.3108667.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.3048672.284   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9708673.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8668.6378672.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.6378670.744   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8669.9708669.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8671.3048670.744   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0    8665.9728670.736   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0    8664.6388669.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8664.6388668.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8665.9728667.657   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8667.3058668.427   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8667.3058669.967   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8668.6368664.977   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8667.3028664.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8667.3028662.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8668.6368661.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8669.9708662.667   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8669.9708664.207   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25   27                                                       
CONECT    3    4   31                                                       
CONECT    4    3                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   15                                                            
CONECT    9   14                                                            
CONECT   10   12                                                            
CONECT   11   12   22                                                       
CONECT   12   11   13   10                                                  
CONECT   13   12   14                                                       
CONECT   14   13   23    9                                                  
CONECT   15   16   20    8                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   22   26                                                       
CONECT   22   23   21   11                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23   25    1                                                  
CONECT   25   24   26    2                                                  
CONECT   26   21   25   18                                                  
CONECT   27   28   32    2                                                  
CONECT   28   27   29    5                                                  
CONECT   29   28   30    6                                                  
CONECT   30   29   31    7                                                  
CONECT   31   30   32    3                                                  
CONECT   32   27   31                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0030864
HETATM    1  O1  UNL     1       0.070   2.668  -0.481  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.908   1.939  -0.190  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.921   0.595  -0.524  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.198   0.133  -1.173  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.354  -0.317  -0.496  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.304   0.730  -0.402  1.00  0.00           O  
HETATM    7  C4  UNL     1       3.236   0.295   0.544  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.214   1.383   0.914  1.00  0.00           C  
HETATM    9  O4  UNL     1       4.939   1.840  -0.165  1.00  0.00           O  
HETATM   10  C6  UNL     1       4.019  -0.896   0.040  1.00  0.00           C  
HETATM   11  O5  UNL     1       5.393  -0.616   0.022  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.533  -1.199  -1.352  1.00  0.00           C  
HETATM   13  O6  UNL     1       3.781  -0.139  -2.188  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.015  -1.415  -1.254  1.00  0.00           C  
HETATM   15  O7  UNL     1       1.756  -2.655  -0.669  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.984  -0.169  -0.204  1.00  0.00           C  
HETATM   17  C10 UNL     1      -2.135  -1.592  -0.495  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.362  -2.261  -1.395  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.574  -3.640  -1.529  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.524  -4.317  -0.793  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.717  -5.693  -0.944  1.00  0.00           O  
HETATM   22  C14 UNL     1      -3.311  -3.643   0.119  1.00  0.00           C  
HETATM   23  C15 UNL     1      -3.095  -2.291   0.244  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.973   0.423   0.428  1.00  0.00           O  
HETATM   25  C16 UNL     1      -3.040   1.675   0.780  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.185   2.134   1.454  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.220   3.458   1.808  1.00  0.00           C  
HETATM   28  O10 UNL     1      -5.341   3.953   2.480  1.00  0.00           O  
HETATM   29  C19 UNL     1      -3.176   4.288   1.511  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.022   3.838   0.834  1.00  0.00           C  
HETATM   31  O11 UNL     1      -1.021   4.701   0.566  1.00  0.00           O  
HETATM   32  C21 UNL     1      -1.976   2.516   0.476  1.00  0.00           C  
HETATM   33  H1  UNL     1       1.097  -0.531   0.555  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.678  -0.005   1.440  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.711   2.211   1.482  1.00  0.00           H  
HETATM   36  H4  UNL     1       4.936   0.931   1.629  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.989   2.833  -0.178  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.832  -1.805   0.674  1.00  0.00           H  
HETATM   39  H7  UNL     1       5.616  -0.279  -0.894  1.00  0.00           H  
HETATM   40  H8  UNL     1       3.943  -2.147  -1.741  1.00  0.00           H  
HETATM   41  H9  UNL     1       3.131  -0.113  -2.937  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.693  -1.491  -2.321  1.00  0.00           H  
HETATM   43  H11 UNL     1       1.238  -2.548   0.153  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.634  -1.769  -2.010  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.955  -4.152  -2.241  1.00  0.00           H  
HETATM   46  H14 UNL     1      -2.148  -6.277  -0.329  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.052  -4.178   0.692  1.00  0.00           H  
HETATM   48  H16 UNL     1      -3.729  -1.773   0.972  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.988   1.433   1.668  1.00  0.00           H  
HETATM   50  H18 UNL     1      -5.334   3.920   3.492  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.187   5.348   1.786  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.166   4.668   0.141  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   16   16
CONECT    4    5
CONECT    5    6   14   33
CONECT    6    7
CONECT    7    8   10   34
CONECT    8    9   35   36
CONECT    9   37
CONECT   10   11   12   38
CONECT   11   39
CONECT   12   13   14   40
CONECT   13   41
CONECT   14   15   42
CONECT   15   43
CONECT   16   17   24
CONECT   17   18   18   23
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   21   22
CONECT   21   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27   49
CONECT   27   28   29   29
CONECT   28   50
CONECT   29   30   51
CONECT   30   31   32   32
CONECT   31   52
END

HMDB0030864
     RDKit          3D
Trifolin
 52 55  0  0  0  0  0  0  0  0999 V2000
    0.0702    2.6677   -0.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    1.9390   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    0.5948   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978    0.1333   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -0.3173   -0.4960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3041    0.7300   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    0.2948    0.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2142    1.3835    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.8399   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.8963    0.0403 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3933   -0.6164    0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.1992   -1.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7814   -0.1386   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149   -1.4149   -1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7560   -2.6552   -0.6692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -0.1688   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354   -1.5920   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -2.2615   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -3.6399   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5237   -4.3168   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172   -5.6933   -0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108   -3.6428    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950   -2.2906    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    0.4229    0.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.6747    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1848    2.1336    1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    3.4575    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405    3.9532    2.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    4.2882    1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    3.8385    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211    4.7009    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    2.5158    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0970   -0.5313    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -0.0045    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    2.2107    1.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363    0.9310    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893    2.8329   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316   -1.8053    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -0.2794   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -2.1466   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -0.1131   -2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -1.4915   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382   -2.5476    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6340   -1.7695   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -4.1517   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -6.2767   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522   -4.1784    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293   -1.7730    0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    1.4333    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336    3.9197    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    5.3480    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655    4.6681    0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 14  5  1  0
 23 17  1  0
 32 25  1  0
  5 33  1  1
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  1
 11 39  1  0
 12 40  1  6
 13 41  1  0
 14 42  1  6
 15 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Trifolioside	ChEBI
Kaempferol 3-O-beta-D-galactoside	Kegg
Kaempferol 3-O-b-D-galactoside	Generator
Kaempferol 3-O-β-D-galactoside	Generator
Kaempferol 3-O-b-D-galactopyranoside	HMDB
Kaempferol 3-O-β-D-galactopyranoside	HMDB
Kaempferol-3-O-galactoside	HMDB
Kaempferol 3-galactoside	HMDB
Kaempferol 3-O-D-galactoside	HMDB
Kaempferol 3-O-galactopyranoside	HMDB
Kaempferol 3-O-galactoside	HMDB
Kaempferol-3-O-D-galactopyranoside	HMDB
Kaempferol 3-O-beta-D-galactopyranoside	HMDB
Kaempferol 3-O-beta-galactoside	HMDB
Kaempferol 3-O-β-galactoside	HMDB
Kaempferol 3-beta-D-galactopyranoside	HMDB
Kaempferol 3-β-D-galactopyranoside	HMDB
Kaempferol 3-beta-D-galactoside	HMDB
Kaempferol 3-β-D-galactoside	HMDB
Trifoliin	HMDB
Trifolin	ChEBI

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

trifolin

CAS Registry Number

23627-87-4

SMILES

OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1

InChI Key

JPUKWEQWGBDDQB-DTGCRPNFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Alkyl aryl ether
Pyranone
Heteroaromatic compound
Vinylogous ester
Tetrahydrofuran
Tertiary alcohol
1,2-diol
Lactone
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Apricot (FooDB: FOOD00144)
Peach (FooDB: FOOD00149)

Pome

Pear (FooDB: FOOD00152)

Herb and spice

Spice

Caraway (FooDB: FOOD00043)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.29 m³·mol⁻¹	ChemAxon
Polarizability	42.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	193.03	30932474
DeepCCS	[M-H]-	190.634	30932474
DeepCCS	[M-2H]-	223.599	30932474
DeepCCS	[M+Na]+	198.942	30932474
AllCCS	[M+H]+	202.5	32859911
AllCCS	[M+H-H2O]+	200.1	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.5	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.0	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trifolin	OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O	5648.3	Standard polar	33892256
Trifolin	OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O	4182.4	Standard non polar	33892256
Trifolin	OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O	4320.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trifolin,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4133.5	Semi standard non polar	33892256
Trifolin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4225.8	Semi standard non polar	33892256
Trifolin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4188.5	Semi standard non polar	33892256
Trifolin,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4210.1	Semi standard non polar	33892256
Trifolin,1TMS,isomer #5	C[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H](O)[C@@H]1O	4170.8	Semi standard non polar	33892256
Trifolin,1TMS,isomer #6	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H]1O	4156.6	Semi standard non polar	33892256
Trifolin,1TMS,isomer #7	C[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H]1O	4148.3	Semi standard non polar	33892256
Trifolin,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4042.0	Semi standard non polar	33892256
Trifolin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4095.1	Semi standard non polar	33892256
Trifolin,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4084.0	Semi standard non polar	33892256
Trifolin,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	4078.8	Semi standard non polar	33892256
Trifolin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4067.0	Semi standard non polar	33892256
Trifolin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4072.9	Semi standard non polar	33892256
Trifolin,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	4083.3	Semi standard non polar	33892256
Trifolin,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4047.5	Semi standard non polar	33892256
Trifolin,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4065.3	Semi standard non polar	33892256
Trifolin,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4074.9	Semi standard non polar	33892256
Trifolin,2TMS,isomer #19	C[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H](O[Si](C)(C)C)[C@@H]1O	4043.5	Semi standard non polar	33892256
Trifolin,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4046.4	Semi standard non polar	33892256
Trifolin,2TMS,isomer #20	C[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H]1O[Si](C)(C)C	4059.9	Semi standard non polar	33892256
Trifolin,2TMS,isomer #21	C[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H]1O[Si](C)(C)C	4043.2	Semi standard non polar	33892256
Trifolin,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4033.6	Semi standard non polar	33892256
Trifolin,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	4042.1	Semi standard non polar	33892256
Trifolin,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	4035.5	Semi standard non polar	33892256
Trifolin,2TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	4046.3	Semi standard non polar	33892256
Trifolin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4087.2	Semi standard non polar	33892256
Trifolin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4069.1	Semi standard non polar	33892256
Trifolin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4079.6	Semi standard non polar	33892256
Trifolin,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	3949.6	Semi standard non polar	33892256
Trifolin,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3976.5	Semi standard non polar	33892256
Trifolin,3TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3960.0	Semi standard non polar	33892256
Trifolin,3TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3985.1	Semi standard non polar	33892256
Trifolin,3TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3997.7	Semi standard non polar	33892256
Trifolin,3TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	4030.4	Semi standard non polar	33892256
Trifolin,3TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4003.9	Semi standard non polar	33892256
Trifolin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	3957.3	Semi standard non polar	33892256
Trifolin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	3959.5	Semi standard non polar	33892256
Trifolin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3963.1	Semi standard non polar	33892256
Trifolin,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	4016.2	Semi standard non polar	33892256
Trifolin,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	3943.6	Semi standard non polar	33892256
Trifolin,3TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	3975.7	Semi standard non polar	33892256
Trifolin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3982.1	Semi standard non polar	33892256
Trifolin,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3964.5	Semi standard non polar	33892256
Trifolin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3999.2	Semi standard non polar	33892256
Trifolin,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3957.0	Semi standard non polar	33892256
Trifolin,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3975.4	Semi standard non polar	33892256
Trifolin,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3960.8	Semi standard non polar	33892256
Trifolin,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3957.3	Semi standard non polar	33892256
Trifolin,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3968.5	Semi standard non polar	33892256
Trifolin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	3968.5	Semi standard non polar	33892256
Trifolin,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3987.2	Semi standard non polar	33892256
Trifolin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	3971.0	Semi standard non polar	33892256
Trifolin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	3988.2	Semi standard non polar	33892256
Trifolin,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3975.6	Semi standard non polar	33892256
Trifolin,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3981.6	Semi standard non polar	33892256
Trifolin,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3995.9	Semi standard non polar	33892256
Trifolin,3TMS,isomer #35	C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@@H]1CO	3990.2	Semi standard non polar	33892256
Trifolin,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3970.1	Semi standard non polar	33892256
Trifolin,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3996.8	Semi standard non polar	33892256
Trifolin,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	3943.6	Semi standard non polar	33892256
Trifolin,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3983.4	Semi standard non polar	33892256
Trifolin,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3963.5	Semi standard non polar	33892256
Trifolin,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3989.9	Semi standard non polar	33892256
Trifolin,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	3926.7	Semi standard non polar	33892256
Trifolin,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3957.8	Semi standard non polar	33892256
Trifolin,4TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3893.0	Semi standard non polar	33892256
Trifolin,4TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3862.2	Semi standard non polar	33892256
Trifolin,4TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3906.3	Semi standard non polar	33892256
Trifolin,4TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3947.5	Semi standard non polar	33892256
Trifolin,4TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3966.1	Semi standard non polar	33892256
Trifolin,4TMS,isomer #16	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3947.3	Semi standard non polar	33892256
Trifolin,4TMS,isomer #17	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3935.2	Semi standard non polar	33892256
Trifolin,4TMS,isomer #18	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3955.0	Semi standard non polar	33892256
Trifolin,4TMS,isomer #19	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3935.2	Semi standard non polar	33892256
Trifolin,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3919.6	Semi standard non polar	33892256
Trifolin,4TMS,isomer #20	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	4020.4	Semi standard non polar	33892256
Trifolin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	3887.7	Semi standard non polar	33892256
Trifolin,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3876.3	Semi standard non polar	33892256
Trifolin,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3946.2	Semi standard non polar	33892256
Trifolin,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3895.7	Semi standard non polar	33892256
Trifolin,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3940.0	Semi standard non polar	33892256
Trifolin,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3940.2	Semi standard non polar	33892256
Trifolin,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3962.2	Semi standard non polar	33892256
Trifolin,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3917.4	Semi standard non polar	33892256
Trifolin,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3913.6	Semi standard non polar	33892256
Trifolin,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3888.1	Semi standard non polar	33892256
Trifolin,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3926.2	Semi standard non polar	33892256
Trifolin,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3898.0	Semi standard non polar	33892256
Trifolin,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3895.6	Semi standard non polar	33892256
Trifolin,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3906.4	Semi standard non polar	33892256
Trifolin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C)=C(C1=CC=C(O)C=C1)O2	3941.8	Semi standard non polar	33892256
Trifolin,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	3962.9	Semi standard non polar	33892256
Trifolin,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3932.6	Semi standard non polar	33892256
Trifolin,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3905.6	Semi standard non polar	33892256
Trifolin,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3873.5	Semi standard non polar	33892256
Trifolin,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3918.8	Semi standard non polar	33892256
Trifolin,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3955.6	Semi standard non polar	33892256
Trifolin,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3980.8	Semi standard non polar	33892256
Trifolin,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O	3901.3	Semi standard non polar	33892256
Trifolin,5TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3953.4	Semi standard non polar	33892256
Trifolin,5TMS,isomer #11	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3854.1	Semi standard non polar	33892256
Trifolin,5TMS,isomer #12	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3853.2	Semi standard non polar	33892256
Trifolin,5TMS,isomer #13	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3856.9	Semi standard non polar	33892256
Trifolin,5TMS,isomer #14	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3946.4	Semi standard non polar	33892256
Trifolin,5TMS,isomer #15	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3931.9	Semi standard non polar	33892256
Trifolin,5TMS,isomer #16	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	3873.8	Semi standard non polar	33892256
Trifolin,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3930.6	Semi standard non polar	33892256
Trifolin,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3920.9	Semi standard non polar	33892256
Trifolin,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3922.5	Semi standard non polar	33892256
Trifolin,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O	3885.8	Semi standard non polar	33892256
Trifolin,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3924.8	Semi standard non polar	33892256
Trifolin,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C=C1	3894.5	Semi standard non polar	33892256
Trifolin,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C	3910.8	Semi standard non polar	33892256
Trifolin,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3899.0	Semi standard non polar	33892256
Trifolin,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3905.6	Semi standard non polar	33892256
Trifolin,5TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3902.4	Semi standard non polar	33892256
Trifolin,5TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3877.3	Semi standard non polar	33892256
Trifolin,5TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3883.1	Semi standard non polar	33892256
Trifolin,5TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3882.6	Semi standard non polar	33892256
Trifolin,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O	3897.6	Semi standard non polar	33892256
Trifolin,6TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C	3897.7	Semi standard non polar	33892256
Trifolin,6TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3911.6	Semi standard non polar	33892256
Trifolin,6TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3922.0	Semi standard non polar	33892256
Trifolin,6TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3902.2	Semi standard non polar	33892256
Trifolin,6TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3874.1	Semi standard non polar	33892256
Trifolin,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C=C1	3931.3	Semi standard non polar	33892256
Trifolin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4417.0	Semi standard non polar	33892256
Trifolin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4465.0	Semi standard non polar	33892256
Trifolin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4450.1	Semi standard non polar	33892256
Trifolin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4441.1	Semi standard non polar	33892256
Trifolin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H](O)[C@@H]1O	4431.9	Semi standard non polar	33892256
Trifolin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H]1O	4419.2	Semi standard non polar	33892256
Trifolin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H]1O	4411.6	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4523.6	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4537.7	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4567.6	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4550.2	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4520.5	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4518.6	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	4524.2	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4526.9	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4528.6	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4534.5	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4509.1	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4519.2	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H]1O[Si](C)(C)C(C)(C)C	4523.9	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CO)O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4506.4	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4502.9	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4520.8	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4500.4	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4518.6	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4566.6	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4529.5	Semi standard non polar	33892256
Trifolin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4529.9	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4657.2	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4596.3	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4573.7	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4596.1	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4607.8	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4626.9	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	4611.5	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4662.4	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4669.0	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4657.5	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4758.3	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4639.7	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1	4604.2	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4604.9	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4670.4	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3)OC2=C1	4624.2	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4676.8	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	4670.7	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4658.2	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4663.3	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C=C1	4655.7	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O)=C(C1=CC=C(O)C=C1)O2	4590.4	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4626.6	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	4587.8	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C)=C(C1=CC=C(O)C=C1)O2	4606.3	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4612.5	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4613.6	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C=C1	4629.0	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@@H]1CO	4595.0	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4607.8	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4628.9	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O	4635.5	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1O	4616.7	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4588.1	Semi standard non polar	33892256
Trifolin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4613.2	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 - Trifolin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trifolin 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 - Trifolin 10V, Positive-QTOF	splash10-000j-0190800000-d3b297eb0fe481caa10a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 20V, Positive-QTOF	splash10-000i-0190000000-1e520254d0769f8f845e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 40V, Positive-QTOF	splash10-05n0-3590000000-7f6360b543570fc55716	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 10V, Negative-QTOF	splash10-000b-1151900000-879fdf0c200d1a8caf5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 20V, Negative-QTOF	splash10-000i-1190200000-8b8be60a1a225937d8d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 40V, Negative-QTOF	splash10-000i-3590000000-22efe60043282fcdf379	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 10V, Positive-QTOF	splash10-000i-0090200000-706a2cc703dc724225bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 20V, Positive-QTOF	splash10-000k-0090900000-437e416a439402c510ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 40V, Positive-QTOF	splash10-000i-0090000000-03ec6f5113b2bb58d5cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 10V, Negative-QTOF	splash10-0002-0000900000-84741e5bcc8a2704c4e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 20V, Negative-QTOF	splash10-0002-0050900000-bcc3a3527efd34a15656	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifolin 40V, Negative-QTOF	splash10-001i-0090000000-d4a9b7661844b5b3c308	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Trifolin

METLIN ID

Not Available

PubChem Compound

5282149

PDB ID

Not Available

ChEBI ID

31742

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Trifolin → 6-[4-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Trifolin → 3,4,5-trihydroxy-6-{[7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-5-yl]oxy}oxane-2-carboxylic acid	details
Trifolin → 3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Trifolin (HMDB0030864)

MOL for HMDB0030864 (Trifolin)

3D MOL for HMDB0030864 (Trifolin)

3D SDF for HMDB0030864 (Trifolin)

3D-SDF for HMDB0030864 (Trifolin)

PDB for HMDB0030864 (Trifolin)

3D PDB for HMDB0030864 (Trifolin)

SMILES for HMDB0030864 (Trifolin)

INCHI for HMDB0030864 (Trifolin)

Structure for HMDB0030864 (Trifolin)

3D Structure for HMDB0030864 (Trifolin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions