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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:44:22 UTC

Update Date

2022-03-07 02:55:46 UTC

HMDB ID

HMDB0038423

Secondary Accession Numbers

HMDB38423

Metabolite Identification

Common Name

Gluconasturtiin

Description

Gluconasturtiin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Gluconasturtiin is found, on average, in the highest concentration within broccolis (Brassica oleracea var. italica). Gluconasturtiin has also been detected, but not quantified in, several different foods, such as daikon radishes (Raphanus sativus var. longipinnatus), swedes (Brassica napus), capers (Capparis spinosa), chinese mustards (Brassica juncea), and brussel sprouts (Brassica oleracea var. gemmifera). This could make gluconasturtiin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gluconasturtiin.

Structure

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


  Mrv0541 05061310262D          

 27 28  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
M  END

HMDB0038423
     RDKit          3D
Gluconasturtiin
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.6196   -3.3918    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.3585    2.7218 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2571   -3.1079    4.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -4.8242    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -2.0534    1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.1168    1.7206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -1.3958    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.4403    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.3258    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.7195   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.0454   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    3.0055   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.6429   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    1.3121   -2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    0.3683   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.5679    0.5898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -0.4681   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    0.8634   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.3548    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    2.6827   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.5224   -1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.5113    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.1527    2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.4591   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -1.6512    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -0.8117   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.1519   -1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -5.3570    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    0.5795    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.5875   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    0.0376    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.2889   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.3263    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    4.0232   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    3.4221   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    1.0400   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.6570   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.6383   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.6455    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913    3.4611   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    2.9985    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    2.4066   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.1648    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.4955    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613   -0.1069   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.8241    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.2115   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -2.6806   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 10  1  0
 26 17  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END


  Mrv0541 05061310262D          

 27 28  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 11  1  0  0  0  0
 26 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038423

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+

> <INCHI_KEY>
CKIJIGYDFNXSET-LFIBNONCSA-N

> <FORMULA>
C15H21NO9S2

> <MOLECULAR_WEIGHT>
423.459

> <EXACT_MASS>
423.065772655

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17247452398079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.6819127657378594

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44764016238527

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4660234835634576

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22043366849541168

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
94.74799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038423
     RDKit          3D
Gluconasturtiin
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.6196   -3.3918    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.3585    2.7218 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2571   -3.1079    4.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -4.8242    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -2.0534    1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.1168    1.7206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -1.3958    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.4403    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.3258    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.7195   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.0454   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    3.0055   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.6429   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    1.3121   -2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    0.3683   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.5679    0.5898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -0.4681   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    0.8634   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.3548    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    2.6827   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.5224   -1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.5113    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.1527    2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.4591   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -1.6512    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -0.8117   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.1519   -1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -5.3570    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    0.5795    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.5875   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    0.0376    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.2889   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.3263    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    4.0232   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    3.4221   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    1.0400   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.6570   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.6383   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.6455    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913    3.4611   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    2.9985    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    2.4066   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.1648    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.4955    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613   -0.1069   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.8241    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.2115   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -2.6806   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 10  1  0
 26 17  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  16.170   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  22.330   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.104  17.504   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.564  14.836   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  16.940   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0       6.668  16.170   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       1.334  16.170   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8   10   17                                                       
CONECT    9    4    5    6                                                  
CONECT   10    8   12   24                                                  
CONECT   11    7   16   26                                                  
CONECT   12   10   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   24   26                                                  
CONECT   16   11   25                                                       
CONECT   17    8                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   27                                                            
CONECT   22   27                                                            
CONECT   23   27                                                            
CONECT   24   10   15                                                       
CONECT   25   16   27                                                       
CONECT   26   11   15                                                       
CONECT   27   21   22   23   25                                             
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0038423
HETATM    1  O1  UNL     1       4.620  -3.392   2.143  1.00  0.00           O  
HETATM    2  S1  UNL     1       3.213  -3.359   2.722  1.00  0.00           S  
HETATM    3  O2  UNL     1       3.257  -3.108   4.204  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.507  -4.824   2.351  1.00  0.00           O  
HETATM    5  O4  UNL     1       2.424  -2.053   1.976  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.096  -2.117   1.721  1.00  0.00           N  
HETATM    7  C1  UNL     1       0.545  -1.396   0.837  1.00  0.00           C  
HETATM    8  C2  UNL     1       1.265  -0.440   0.019  1.00  0.00           C  
HETATM    9  C3  UNL     1       2.735  -0.326   0.229  1.00  0.00           C  
HETATM   10  C4  UNL     1       3.246   0.719  -0.731  1.00  0.00           C  
HETATM   11  C5  UNL     1       3.312   2.045  -0.375  1.00  0.00           C  
HETATM   12  C6  UNL     1       3.777   3.005  -1.244  1.00  0.00           C  
HETATM   13  C7  UNL     1       4.188   2.643  -2.506  1.00  0.00           C  
HETATM   14  C8  UNL     1       4.132   1.312  -2.890  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.660   0.368  -1.994  1.00  0.00           C  
HETATM   16  S2  UNL     1      -1.217  -1.568   0.590  1.00  0.00           S  
HETATM   17  C10 UNL     1      -1.817  -0.468  -0.704  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.735   0.863  -0.406  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.611   1.355   0.511  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.161   2.683  -0.026  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.812   2.522  -1.228  1.00  0.00           O  
HETATM   22  C13 UNL     1      -3.765   0.511   0.894  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.458  -0.153   2.095  1.00  0.00           O  
HETATM   24  C14 UNL     1      -4.252  -0.459  -0.128  1.00  0.00           C  
HETATM   25  O8  UNL     1      -4.583  -1.651   0.529  1.00  0.00           O  
HETATM   26  C15 UNL     1      -3.204  -0.812  -1.157  1.00  0.00           C  
HETATM   27  O9  UNL     1      -3.234  -2.152  -1.512  1.00  0.00           O  
HETATM   28  H1  UNL     1       2.490  -5.357   3.193  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.822   0.579   0.247  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.063  -0.587  -1.087  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.023   0.038   1.223  1.00  0.00           H  
HETATM   32  H5  UNL     1       3.229  -1.289  -0.047  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.988   2.326   0.616  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.801   4.023  -0.900  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.549   3.422  -3.168  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.460   1.040  -3.890  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.615  -0.657  -2.287  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.147  -0.638  -1.598  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.033   1.645   1.431  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.391   3.461  -0.039  1.00  0.00           H  
HETATM   41  H14 UNL     1      -3.922   2.998   0.738  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.165   2.407  -1.977  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.650   1.165   1.156  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.530   0.496   2.852  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.161  -0.107  -0.640  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.943  -1.824   1.271  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.407  -0.211  -2.081  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.816  -2.681  -0.932  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   28
CONECT    5    6
CONECT    6    7    7
CONECT    7    8   16
CONECT    8    9   29   30
CONECT    9   10   31   32
CONECT   10   11   11   15
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   37
CONECT   16   17
CONECT   17   18   26   38
CONECT   18   19
CONECT   19   20   22   39
CONECT   20   21   40   41
CONECT   21   42
CONECT   22   23   24   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   47
CONECT   27   48
END

HMDB0038423
     RDKit          3D
Gluconasturtiin
 48 49  0  0  0  0  0  0  0  0999 V2000
    4.6196   -3.3918    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.3585    2.7218 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2571   -3.1079    4.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -4.8242    2.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241   -2.0534    1.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.1168    1.7206 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -1.3958    0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -0.4403    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7347   -0.3258    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459    0.7195   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    2.0454   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    3.0055   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    2.6429   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    1.3121   -2.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597    0.3683   -1.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -1.5679    0.5898 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -0.4681   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    0.8634   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    1.3548    0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    2.6827   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    2.5224   -1.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.5113    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -0.1527    2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519   -0.4591   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5832   -1.6512    0.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035   -0.8117   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.1519   -1.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -5.3570    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223    0.5795    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629   -0.5875   -1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231    0.0376    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -1.2889   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    2.3263    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012    4.0232   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    3.4221   -3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    1.0400   -3.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146   -0.6570   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.6383   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    1.6455    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913    3.4611   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9221    2.9985    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    2.4066   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.1648    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5301    0.4955    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1613   -0.1069   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428   -1.8241    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -0.2115   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -2.6806   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 10  1  0
 26 17  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-thio-b-D-Glucopyranose 1-[N-(sulfooxy)benzenepropanimidate], 9ci	HMDB
2-Phenylethylglucosinolate	HMDB
Gluconasturiin	HMDB
Phenethyl glucosinolate	HMDB
{[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonate	Generator
{[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino]oxy}sulphonate	Generator
{[(e)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}propylidene)amino]oxy}sulphonic acid	Generator
Gluconasturtiin	MeSH
2-Phenylethyl glucosinolate	MeSH
Phenethylglucosinolate	MeSH
1-S-((1E)-3-Phenyl-N-(sulfooxy)propanimidoyl)-1-thio-beta-D-glucopyranose	MeSH

Chemical Formula

C₁₅H₂₁NO₉S₂

Average Molecular Weight

423.459

Monoisotopic Molecular Weight

423.065772655

IUPAC Name

{[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid

CAS Registry Number

499-30-9

SMILES

OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+

InChI Key

CKIJIGYDFNXSET-LFIBNONCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

Alkylglucosinolate
Glycosyl compound
S-glycosyl compound
Monocyclic benzene moiety
Oxane
Benzenoid
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Sulfenyl compound
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organosulfur compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038423)
Cytoplasm (HMDB: HMDB0038423)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038423)

Source

Exogenous

Food

Food (HMDB: HMDB0038423)

Vegetable

Cabbage

Leaf vegetable

Garden cress (FooDB: FOOD00099)

Root vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Spice

Herb

Turnip (FooDB: FOOD00036)
Watercress (FooDB: FOOD00158)

Baking good

Condiment

Mustard (FooDB: FOOD00654)

Endogenous

Plant

Plant (HMDB: HMDB0038423)

Process

Not Available

Role

Biological role

quinone-reductase inducer (HMDB: HMDB0038423)

Nutrient

Nutrient (HMDB: HMDB0038423)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	171 °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	3.01 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.7	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	94.75 m³·mol⁻¹	ChemAxon
Polarizability	40.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.921	30932474
DeepCCS	[M-H]-	182.486	30932474
DeepCCS	[M-2H]-	216.864	30932474
DeepCCS	[M+Na]+	193.03	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	186.1	32859911
AllCCS	[M+HCOO]-	186.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gluconasturtiin	OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	5474.2	Standard polar	33892256
Gluconasturtiin	OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	2607.0	Standard non polar	33892256
Gluconasturtiin	OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O	3589.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gluconasturtiin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3450.1	Semi standard non polar	33892256
Gluconasturtiin,1TMS,isomer #2	C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3427.9	Semi standard non polar	33892256
Gluconasturtiin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C1O	3411.7	Semi standard non polar	33892256
Gluconasturtiin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O	3420.3	Semi standard non polar	33892256
Gluconasturtiin,1TMS,isomer #5	C[Si](C)(C)OS(=O)(=O)O/N=C(\CCC1=CC=CC=C1)SC1OC(CO)C(O)C(O)C1O	3472.0	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3333.9	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3334.8	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3333.0	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3341.1	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3343.0	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3327.3	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #6	C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3347.1	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #7	C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3333.0	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3356.4	Semi standard non polar	33892256
Gluconasturtiin,2TMS,isomer #9	C[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C1O	3319.1	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3280.2	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3254.5	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3267.6	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3250.1	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3289.5	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3265.4	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3258.7	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3284.2	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3251.0	Semi standard non polar	33892256
Gluconasturtiin,3TMS,isomer #9	C[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3241.7	Semi standard non polar	33892256
Gluconasturtiin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3254.8	Semi standard non polar	33892256
Gluconasturtiin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3225.3	Semi standard non polar	33892256
Gluconasturtiin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3222.6	Semi standard non polar	33892256
Gluconasturtiin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3226.3	Semi standard non polar	33892256
Gluconasturtiin,4TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3204.7	Semi standard non polar	33892256
Gluconasturtiin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3204.0	Semi standard non polar	33892256
Gluconasturtiin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3515.4	Standard non polar	33892256
Gluconasturtiin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O	3673.6	Semi standard non polar	33892256
Gluconasturtiin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O	3666.6	Semi standard non polar	33892256
Gluconasturtiin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C1O	3658.1	Semi standard non polar	33892256
Gluconasturtiin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O	3657.4	Semi standard non polar	33892256
Gluconasturtiin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OS(=O)(=O)O/N=C(\CCC1=CC=CC=C1)SC1OC(CO)C(O)C(O)C1O	3693.4	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3724.3	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	3758.5	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3730.6	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3729.8	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3762.8	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3737.0	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3743.6	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	3758.3	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3758.2	Semi standard non polar	33892256
Gluconasturtiin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	3758.0	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3829.1	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3859.6	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3817.6	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3843.0	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3841.2	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3868.7	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3858.6	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3841.1	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3844.2	Semi standard non polar	33892256
Gluconasturtiin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3842.1	Semi standard non polar	33892256
Gluconasturtiin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3957.5	Semi standard non polar	33892256
Gluconasturtiin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3991.0	Semi standard non polar	33892256
Gluconasturtiin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3985.1	Semi standard non polar	33892256
Gluconasturtiin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4008.8	Semi standard non polar	33892256
Gluconasturtiin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(S/C(CCC2=CC=CC=C2)=N/OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3966.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gluconasturtiin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi3-9604200000-ef81c2cd7ddbd5120893	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluconasturtiin GC-MS (3 TMS) - 70eV, Positive	splash10-0fmi-6672029000-8dfd1d3110523b7f6885	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gluconasturtiin 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 - Gluconasturtiin 10V, Positive-QTOF	splash10-0c01-0951800000-89e96ef98e36fa97e4e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Positive-QTOF	splash10-03di-0964000000-d7d79c02fae291eebf63	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Positive-QTOF	splash10-0a4i-9710000000-6e01212b33e7d7320951	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 10V, Negative-QTOF	splash10-03di-3290000000-1c4af643d3eb3bb3eddb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Negative-QTOF	splash10-0200-6960000000-5991165e8a9273500396	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Negative-QTOF	splash10-020u-6930000000-1f2d7d49efbb9df3819c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 10V, Positive-QTOF	splash10-00di-0000900000-6503f40cf4595cf02efd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Positive-QTOF	splash10-05gi-0409700000-98eb0c4ca940633608ba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Positive-QTOF	splash10-01q9-1902000000-ec13394913df150fca84	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 10V, Negative-QTOF	splash10-0229-0400900000-1b0df505798bdda7f186	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 20V, Negative-QTOF	splash10-03di-3569200000-9621051ecad4c49f1f4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gluconasturtiin 40V, Negative-QTOF	splash10-0udm-3900000000-0e86ffd829df6ea2dc46	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

Not Available

BiGG ID

Not Available

Wikipedia Link

Gluconasturtiin

METLIN ID

Not Available

PubChem Compound

15560248

PDB ID

Not Available

ChEBI ID

5413

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.. .

Showing metabocard for Gluconasturtiin (HMDB0038423)

MOL for HMDB0038423 (Gluconasturtiin)

3D MOL for HMDB0038423 (Gluconasturtiin)

3D SDF for HMDB0038423 (Gluconasturtiin)

3D-SDF for HMDB0038423 (Gluconasturtiin)

PDB for HMDB0038423 (Gluconasturtiin)

3D PDB for HMDB0038423 (Gluconasturtiin)

SMILES for HMDB0038423 (Gluconasturtiin)

INCHI for HMDB0038423 (Gluconasturtiin)

Structure for HMDB0038423 (Gluconasturtiin)

3D Structure for HMDB0038423 (Gluconasturtiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra