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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:10:58 UTC

Update Date

2022-03-07 02:56:40 UTC

HMDB ID

HMDB0040620

Secondary Accession Numbers

HMDB40620

Metabolite Identification

Common Name

Gaylussacin

Description

Gaylussacin belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Gaylussacin has been detected, but not quantified in, black huckleberries (Gaylussacia baccata) and fruits. This could make gaylussacin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gaylussacin.

Structure

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

  Mrv0541 02241218302D          

 30 32  0  0  0  0            999 V2000
   -3.0054   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.7090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7104    2.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9959    2.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2815    2.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2815    1.7090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5670    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    3.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 25  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17  8  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 22 29  1  1  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0040620
     RDKit          3D
Gaylussacin
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.2149    1.1181    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.1300    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.1237    0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.4260   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.4555   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.1876   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.1872   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.0768    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.0471   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371   -0.2810    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -0.5546    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -0.5888    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -0.3514    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.7257   -2.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.9655   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.2437   -5.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.9331   -3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    0.6596   -1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    0.6432   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.4464   -0.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5093   -0.6792   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123   -1.1665    0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6402   -2.5154    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -3.3229   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -0.2037    0.9437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4219   -0.6076    2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.1784    1.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4933    2.0656    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5629   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0622    2.7787    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -1.9383    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -0.0215    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.3952   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.1662   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -0.2493    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -0.7353    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.8034    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.3860    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.7571   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.4167   -5.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.1230   -3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    0.2072    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -1.2421    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -2.9634    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -2.4389   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -4.1928    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512   -0.2253    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -1.4610    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    1.1760    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    2.8315    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.6657   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.7303   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18  4  1  0
 29 20  1  0
 13  8  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  1
 22 43  1  1
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
M  END

  Mrv0541 02241218302D          

 30 32  0  0  0  0            999 V2000
   -3.0054   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.7090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7104    2.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9959    2.9465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2815    2.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2815    1.7090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5670    1.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    2.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    3.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393    1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 11 25  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17  8  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 23 26  1  6  0  0  0
 20 27  1  1  0  0  0
 21 28  1  6  0  0  0
 22 29  1  1  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040620

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=CC=C3)=C2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-14-9-13(23)8-12(16(14)20(27)28)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
GQIUCJBQLDCVPS-BNVRZUOOSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.394

> <EXACT_MASS>
418.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.878054054468755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-[(E)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.0954710226666668

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.61893597851528

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.689816709342057

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092346311434

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
104.87519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-[(E)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040620
     RDKit          3D
Gaylussacin
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.2149    1.1181    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.1300    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.1237    0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.4260   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.4555   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.1876   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.1872   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.0768    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.0471   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371   -0.2810    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -0.5546    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -0.5888    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -0.3514    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.7257   -2.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.9655   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.2437   -5.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.9331   -3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    0.6596   -1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    0.6432   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.4464   -0.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5093   -0.6792   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123   -1.1665    0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6402   -2.5154    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -3.3229   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -0.2037    0.9437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4219   -0.6076    2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.1784    1.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4933    2.0656    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5629   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0622    2.7787    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -1.9383    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -0.0215    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.3952   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.1662   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -0.2493    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -0.7353    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.8034    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.3860    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.7571   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.4167   -5.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.1230   -3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    0.2072    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -1.2421    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -2.9634    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -2.4389   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -4.1928    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512   -0.2253    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -1.4610    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    1.1760    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    2.8315    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.6657   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.7303   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18  4  1  0
 29 20  1  0
 13  8  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  1
 22 43  1  1
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.610  -1.430   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.944  -2.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.944  -3.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.610  -4.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.276  -3.740   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.276  -2.200   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.943  -1.430   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.943   0.110   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.609  -2.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.275  -1.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.058   0.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.275   0.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.058  -2.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.392  -1.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.392   0.110   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.726  -2.200   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.609   0.880   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.609   2.420   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.726   2.420   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.059   3.190   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.059   4.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.726   5.500   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.392   4.730   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.392   3.190   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.058   2.420   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.058   5.500   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.393   2.420   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.393   5.500   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.726   7.040   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.727   3.190   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    9                                                       
CONECT    8   17                                                            
CONECT    9    7   10                                                       
CONECT   10    9   12   13                                                  
CONECT   11   12   15   25                                                  
CONECT   12   10   11   17                                                  
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   11   14                                                       
CONECT   16   14                                                            
CONECT   17   12    8   18                                                  
CONECT   18   17                                                            
CONECT   19   20   24                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24   26                                                  
CONECT   24   19   23   25                                                  
CONECT   25   11   24                                                       
CONECT   26   23                                                            
CONECT   27   20   30                                                       
CONECT   28   21                                                            
CONECT   29   22                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0040620
HETATM    1  O1  UNL     1       0.215   1.118   1.146  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.238   0.130   0.351  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.076  -1.124   0.881  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.437   0.426  -1.061  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.776   0.456  -1.505  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.845   0.188  -0.515  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.122   0.187  -0.806  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.172  -0.077   0.171  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.491  -0.047  -0.268  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.537  -0.281   0.570  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.297  -0.555   1.886  1.00  0.00           C  
HETATM   12  C10 UNL     1       6.007  -0.589   2.339  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.915  -0.351   1.494  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.055   0.726  -2.814  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.006   0.965  -3.678  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.295   1.244  -5.026  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.290   0.933  -3.232  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.623   0.660  -1.895  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.898   0.643  -1.528  1.00  0.00           O  
HETATM   20  C16 UNL     1      -2.683   0.446  -0.449  1.00  0.00           C  
HETATM   21  O5  UNL     1      -3.509  -0.679  -0.745  1.00  0.00           O  
HETATM   22  C17 UNL     1      -4.012  -1.166   0.438  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.640  -2.515   0.150  1.00  0.00           C  
HETATM   24  O6  UNL     1      -3.598  -3.323  -0.357  1.00  0.00           O  
HETATM   25  C19 UNL     1      -5.061  -0.204   0.944  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.422  -0.608   2.225  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.459   1.178   1.068  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.493   2.066   1.330  1.00  0.00           O  
HETATM   29  C21 UNL     1      -3.688   1.563  -0.183  1.00  0.00           C  
HETATM   30  O9  UNL     1      -3.062   2.779   0.049  1.00  0.00           O  
HETATM   31  H1  UNL     1       0.624  -1.938   0.656  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.582  -0.021   0.509  1.00  0.00           H  
HETATM   33  H3  UNL     1       4.429   0.395  -1.834  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.714   0.166  -1.301  1.00  0.00           H  
HETATM   35  H5  UNL     1       8.546  -0.249   0.194  1.00  0.00           H  
HETATM   36  H6  UNL     1       8.155  -0.735   2.522  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.811  -0.803   3.372  1.00  0.00           H  
HETATM   38  H8  UNL     1       3.910  -0.386   1.884  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.054   0.757  -3.187  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.540   1.417  -5.650  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.084   1.123  -3.925  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.242   0.207   0.520  1.00  0.00           H  
HETATM   43  H13 UNL     1      -3.195  -1.242   1.158  1.00  0.00           H  
HETATM   44  H14 UNL     1      -5.134  -2.963   1.013  1.00  0.00           H  
HETATM   45  H15 UNL     1      -5.374  -2.439  -0.678  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.635  -4.193   0.128  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.951  -0.225   0.310  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.992  -1.461   2.486  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.791   1.176   1.941  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.518   2.832   0.712  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.414   1.666  -0.989  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.081   2.730  -0.027  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5    5   18
CONECT    5    6   14
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   13
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   38
CONECT   14   15   15   39
CONECT   15   16   17
CONECT   16   40
CONECT   17   18   18   41
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   42
CONECT   21   22
CONECT   22   23   25   43
CONECT   23   24   44   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   51
CONECT   30   52
END

HMDB0040620
     RDKit          3D
Gaylussacin
 52 54  0  0  0  0  0  0  0  0999 V2000
    0.2149    1.1181    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.1300    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -1.1237    0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.4260   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.4555   -1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.1876   -0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    0.1872   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720   -0.0768    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910   -0.0471   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5371   -0.2810    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -0.5546    1.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073   -0.5888    2.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153   -0.3514    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545    0.7257   -2.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    0.9655   -3.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.2437   -5.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    0.9331   -3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    0.6596   -1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    0.6432   -1.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.4464   -0.4492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5093   -0.6792   -0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0123   -1.1665    0.4380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6402   -2.5154    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -3.3229   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -0.2037    0.9437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4219   -0.6076    2.2250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    1.1784    1.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4933    2.0656    1.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    1.5629   -0.1828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0622    2.7787    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245   -1.9383    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820   -0.0215    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291    0.3952   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.1662   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460   -0.2493    0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551   -0.7353    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.8034    3.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -0.3860    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.7571   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.4167   -5.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.1230   -3.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425    0.2072    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -1.2421    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -2.9634    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737   -2.4389   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354   -4.1928    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9512   -0.2253    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -1.4610    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    1.1760    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5176    2.8315    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.6657   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0814    2.7303   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18  4  1  0
 29 20  1  0
 13  8  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 20 42  1  1
 22 43  1  1
 23 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
 29 51  1  6
 30 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Dihydroxystilbene-2-carboxylic acid 3-O-beta-D-glucopyranoside	HMDB
4-Hydroxy-2-[(e)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoate	Generator

Chemical Formula

C₂₁H₂₂O₉

Average Molecular Weight

418.394

Monoisotopic Molecular Weight

418.126382302

IUPAC Name

4-hydroxy-2-[(E)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

Traditional Name

4-hydroxy-2-[(E)-2-phenylethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid

CAS Registry Number

38232-08-5

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=CC=C3)=C2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-14-9-13(23)8-12(16(14)20(27)28)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1

InChI Key

GQIUCJBQLDCVPS-BNVRZUOOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Sugar acid
Phenol
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary 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: HMDB0040620)
Cytoplasm (HMDB: HMDB0040620)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040620)

Source

Exogenous

Exogenous (HMDB: HMDB0040620)

Food

Food (HMDB: HMDB0040620)

Fruit

Berry

Black huckleberry (FooDB: FOOD00084)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040620)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040620)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	235 - 236 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	443 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	0.87 g/L	ALOGPS
logP	1.05	ALOGPS
logP	1.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.88 m³·mol⁻¹	ChemAxon
Polarizability	41.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	192.149	30932474
DeepCCS	[M-H]-	189.753	30932474
DeepCCS	[M-2H]-	223.359	30932474
DeepCCS	[M+Na]+	198.835	30932474
AllCCS	[M+H]+	199.1	32859911
AllCCS	[M+H-H2O]+	196.6	32859911
AllCCS	[M+NH4]+	201.5	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	194.5	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gaylussacin	OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=CC=C3)=C2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	5120.7	Standard polar	33892256
Gaylussacin	OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=CC=C3)=C2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	3853.0	Standard non polar	33892256
Gaylussacin	OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=CC=C3)=C2C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O	4041.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gaylussacin,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	3657.3	Semi standard non polar	33892256
Gaylussacin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	3690.4	Semi standard non polar	33892256
Gaylussacin,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3677.3	Semi standard non polar	33892256
Gaylussacin,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	3682.6	Semi standard non polar	33892256
Gaylussacin,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@H]1O	3652.6	Semi standard non polar	33892256
Gaylussacin,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@H]1O	3677.1	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	3600.7	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3577.5	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3557.3	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3578.6	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@@H]1CO	3629.5	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@H]1O	3635.3	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C	3627.7	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3563.1	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3619.3	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3607.4	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3638.6	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3604.1	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3621.0	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3599.2	Semi standard non polar	33892256
Gaylussacin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3626.6	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	3536.8	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3612.3	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	3558.2	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	3543.5	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	3552.0	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3570.6	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3587.3	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3574.5	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3526.5	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3537.2	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3529.5	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3587.9	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C	3598.3	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3569.3	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3598.1	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3528.5	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3519.4	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3546.1	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3595.6	Semi standard non polar	33892256
Gaylussacin,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3629.4	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3538.6	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3601.5	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	3532.1	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	3540.4	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3528.9	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3562.4	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[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	3513.0	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3538.3	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3554.4	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3568.0	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3598.8	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3581.7	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3511.9	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3539.7	Semi standard non polar	33892256
Gaylussacin,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3524.7	Semi standard non polar	33892256
Gaylussacin,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3554.0	Semi standard non polar	33892256
Gaylussacin,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3566.7	Semi standard non polar	33892256
Gaylussacin,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3566.5	Semi standard non polar	33892256
Gaylussacin,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3593.7	Semi standard non polar	33892256
Gaylussacin,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3540.5	Semi standard non polar	33892256
Gaylussacin,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C)C=C1O[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	3549.8	Semi standard non polar	33892256
Gaylussacin,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3603.1	Semi standard non polar	33892256
Gaylussacin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	3873.5	Semi standard non polar	33892256
Gaylussacin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	3911.1	Semi standard non polar	33892256
Gaylussacin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3904.7	Semi standard non polar	33892256
Gaylussacin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	3878.9	Semi standard non polar	33892256
Gaylussacin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@H]1O	3858.2	Semi standard non polar	33892256
Gaylussacin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@H]1O	3872.6	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	4063.2	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4046.4	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4036.7	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4045.7	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@@H]1CO	4026.5	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@H]1O	4031.0	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4023.0	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4040.8	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4030.8	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4024.0	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4040.8	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4094.7	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4057.6	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4051.5	Semi standard non polar	33892256
Gaylussacin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4061.6	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O	4228.0	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4196.1	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	4239.1	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	4233.1	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4225.3	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[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]2O)=C1	4206.0	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4214.8	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4205.7	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[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	4149.9	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[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	4155.0	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[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	4154.6	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4217.7	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4186.4	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4224.1	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4226.1	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4165.7	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4159.1	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4177.2	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4178.2	Semi standard non polar	33892256
Gaylussacin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4198.8	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4365.4	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4378.2	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[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	4328.9	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[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	4327.6	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O[Si](C)(C)C(C)(C)C)C=C1O[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	4324.0	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=CC=C2)=C(C(=O)O)C(O[C@@H]2O[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]2O[Si](C)(C)C(C)(C)C)=C1	4364.5	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=C(/C=C/C2=CC=CC=C2)C=C(O)C=C1O[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[Si](C)(C)C(C)(C)C	4283.5	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4359.4	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4376.6	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4378.1	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4414.3	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O[Si](C)(C)C(C)(C)C)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4397.4	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4306.1	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4333.4	Semi standard non polar	33892256
Gaylussacin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=CC=C3)=C2C(=O)O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4320.8	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 - Gaylussacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-8936500000-d1d9844f40f45fafc496	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gaylussacin GC-MS (3 TMS) - 70eV, Positive	splash10-01bi-4731029000-0a606a1af7e88dabc0a7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gaylussacin GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gaylussacin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gaylussacin GC-MS ("Gaylussacin,4TBDMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Gaylussacin 10V, Positive-QTOF	splash10-0pvr-0092600000-137ca09a5115f5a1f3c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 20V, Positive-QTOF	splash10-052r-0290000000-1678fbba7b791d7b74d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 40V, Positive-QTOF	splash10-05n0-2890000000-b0b02e95f47fcd797b81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 10V, Negative-QTOF	splash10-066r-0196600000-0b661ffff25060eda4f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 20V, Negative-QTOF	splash10-0a4i-0294000000-93e509c4a368d205ba9c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 40V, Negative-QTOF	splash10-0a4i-1090000000-0b944faedce666a57b58	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 10V, Positive-QTOF	splash10-0k9i-0091500000-46c4e58e43bde3b5a355	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 20V, Positive-QTOF	splash10-000i-0192200000-32ee6a1c80124cc21327	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 40V, Positive-QTOF	splash10-0a4v-9561000000-da210d2436daad399848	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 10V, Negative-QTOF	splash10-014j-0068900000-90d966622d90e3fc4494	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 20V, Negative-QTOF	splash10-08fr-0090000000-4564928fac9355b6037f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gaylussacin 40V, Negative-QTOF	splash10-08g0-0190000000-7e26ee5b5f6fc6c0d587	2021-09-25	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

FDB020411

KNApSAcK ID

C00015397

Chemspider ID

30777495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752868

PDB ID

Not Available

ChEBI ID

477735

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884801

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 Gaylussacin (HMDB0040620)

MOL for HMDB0040620 (Gaylussacin)

3D MOL for HMDB0040620 (Gaylussacin)

3D SDF for HMDB0040620 (Gaylussacin)

3D-SDF for HMDB0040620 (Gaylussacin)

PDB for HMDB0040620 (Gaylussacin)

3D PDB for HMDB0040620 (Gaylussacin)

SMILES for HMDB0040620 (Gaylussacin)

INCHI for HMDB0040620 (Gaylussacin)

Structure for HMDB0040620 (Gaylussacin)

3D Structure for HMDB0040620 (Gaylussacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra