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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:33 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038410

Secondary Accession Numbers

HMDB38410

Metabolite Identification

Common Name

Glucohesperalin

Description

Glucohesperalin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucohesperalin has been detected, but not quantified in, fats and oils and wasabis (Wasabia japonica). This could make glucohesperalin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glucohesperalin.

Structure

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


  Mrv0541 05061310262D          

 28 28  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27  7  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 28 22  2  0  0  0  0
 28 23  2  0  0  0  0
 28 25  1  0  0  0  0
M  END

HMDB0038410
     RDKit          3D
Glucohesperalin
 55 55  0  0  0  0  0  0  0  0999 V2000
    7.6709    0.0353   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.4418   -1.3168 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.4169   -2.6358   -0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -1.4858   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.2518   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    0.0954   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    0.3570    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.3143    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.5949    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5532    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    1.6085    1.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    2.7536    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    4.1558    0.7679 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4652    5.1461    1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    3.7102   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    4.7446    0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -0.8932    0.2718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -0.5253   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -1.6283   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -1.5477   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   -0.5124   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -0.5373   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.3814    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.5107    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -1.0795    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.2047    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0450    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    1.1713    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    0.1939   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.0363    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    0.9765   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -0.7981   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -2.5181   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.3458   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -2.0798    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634    0.0852    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    0.8663   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.3276    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -0.4467    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.1337   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -0.6213   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.5635    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.1950    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    4.1073    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.3161   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -2.5378   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    0.4852   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654   -0.8266   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    0.1704   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.5220    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -3.3509    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.6354    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -2.8096    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.0992    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    1.8395    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END


  Mrv0541 05061310262D          

 28 28  0  0  0  0            999 V2000
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 10  1  0  0  0  0
 26 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27  7  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 28 22  2  0  0  0  0
 28 23  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038410

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+

> <INCHI_KEY>
OOGAQHVYHLPICD-XNTDXEJSSA-N

> <FORMULA>
C14H27NO10S3

> <MOLECULAR_WEIGHT>
465.56

> <EXACT_MASS>
465.079708159

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.82632664770763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-3.6913854847891603

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813618936

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.499391481332908

> <JCHEM_PKA_STRONGEST_BASIC>
-0.32006873900461164

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
102.82099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038410
     RDKit          3D
Glucohesperalin
 55 55  0  0  0  0  0  0  0  0999 V2000
    7.6709    0.0353   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.4418   -1.3168 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.4169   -2.6358   -0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -1.4858   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.2518   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    0.0954   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    0.3570    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.3143    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.5949    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5532    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    1.6085    1.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    2.7536    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    4.1558    0.7679 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4652    5.1461    1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    3.7102   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    4.7446    0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -0.8932    0.2718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -0.5253   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -1.6283   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -1.5477   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   -0.5124   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -0.5373   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.3814    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.5107    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -1.0795    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.2047    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0450    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    1.1713    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    0.1939   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.0363    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    0.9765   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -0.7981   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -2.5181   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.3458   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -2.0798    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634    0.0852    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    0.8663   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.3276    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -0.4467    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.1337   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -0.6213   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.5635    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.1950    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    4.1073    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.3161   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -2.5378   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    0.4852   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654   -0.8266   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    0.1704   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.5220    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -3.3509    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.6354    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -2.8096    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.0992    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    1.8395    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      16.004  15.400   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      24.006  13.860   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      22.673  16.170   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.005  17.710   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      16.211  17.710   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.131  17.710   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.671  19.250   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.671  16.170   0.000  0.00  0.00           O+0
HETATM   26  S   UNK     0      17.338  13.090   0.000  0.00  0.00           S+0
HETATM   27  S   UNK     0       6.668  13.090   0.000  0.00  0.00           S+0
HETATM   28  S   UNK     0      14.671  17.710   0.000  0.00  0.00           S+0
CONECT    1   27                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   27                                                       
CONECT    8    9   16                                                       
CONECT    9    8   11   24                                                  
CONECT   10    6   15   26                                                  
CONECT   11    9   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   24   26                                                  
CONECT   15   10   25                                                       
CONECT   16    8                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   27                                                            
CONECT   21   28                                                            
CONECT   22   28                                                            
CONECT   23   28                                                            
CONECT   24    9   14                                                       
CONECT   25   15   28                                                       
CONECT   26   10   14                                                       
CONECT   27    1    7   20                                                  
CONECT   28   21   22   23   25                                             
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0038410
HETATM    1  C1  UNL     1       7.671   0.035  -0.652  1.00  0.00           C  
HETATM    2  S1  UNL     1       6.998  -1.442  -1.317  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.417  -2.636  -0.492  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.318  -1.486  -1.779  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.306  -1.252  -0.709  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.468   0.095  -0.080  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.397   0.357   0.973  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.016   0.314   0.422  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.067   0.595   1.590  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.311   0.553   1.047  1.00  0.00           C  
HETATM   11  N1  UNL     1      -1.035   1.608   1.145  1.00  0.00           N  
HETATM   12  O2  UNL     1      -0.537   2.754   1.744  1.00  0.00           O  
HETATM   13  S2  UNL     1      -0.503   4.156   0.768  1.00  0.00           S  
HETATM   14  O3  UNL     1       0.465   5.146   1.331  1.00  0.00           O  
HETATM   15  O4  UNL     1      -0.098   3.710  -0.618  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.056   4.745   0.681  1.00  0.00           O  
HETATM   17  S3  UNL     1      -0.987  -0.893   0.272  1.00  0.00           S  
HETATM   18  C9  UNL     1      -2.682  -0.525  -0.248  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.228  -1.628  -0.850  1.00  0.00           O  
HETATM   20  C10 UNL     1      -4.581  -1.548  -1.069  1.00  0.00           C  
HETATM   21  C11 UNL     1      -4.946  -0.512  -2.118  1.00  0.00           C  
HETATM   22  O7  UNL     1      -6.353  -0.537  -2.239  1.00  0.00           O  
HETATM   23  C12 UNL     1      -5.357  -1.381   0.195  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.116  -2.511   0.519  1.00  0.00           O  
HETATM   25  C13 UNL     1      -4.475  -1.080   1.386  1.00  0.00           C  
HETATM   26  O9  UNL     1      -3.833  -2.205   1.876  1.00  0.00           O  
HETATM   27  C14 UNL     1      -3.450  -0.045   0.964  1.00  0.00           C  
HETATM   28  O10 UNL     1      -4.082   1.171   0.721  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.743   0.194  -0.995  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.761  -0.036   0.445  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.130   0.976  -0.886  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.074  -0.798  -2.646  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.105  -2.518  -2.193  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.289  -1.346  -1.213  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.375  -2.080   0.043  1.00  0.00           H  
HETATM   36  H8  UNL     1       5.463   0.085   0.416  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.354   0.866  -0.854  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.560   1.328   1.479  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.493  -0.447   1.735  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.927   1.134  -0.349  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.767  -0.621  -0.078  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.300   1.563   2.066  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.265  -0.195   2.336  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.728   4.107   1.046  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.608   0.316  -0.989  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.893  -2.538  -1.513  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.561   0.485  -1.899  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.565  -0.827  -3.111  1.00  0.00           H  
HETATM   49  H21 UNL     1      -6.780   0.170  -1.697  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.067  -0.522   0.111  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.675  -3.351   0.239  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.072  -0.635   2.210  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.552  -2.810   1.147  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.778   0.099   1.834  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.822   1.839   1.392  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    4
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40   41
CONECT    9   10   42   43
CONECT   10   11   11   17
CONECT   11   12
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   44
CONECT   17   18
CONECT   18   19   27   45
CONECT   19   20
CONECT   20   21   23   46
CONECT   21   22   47   48
CONECT   22   49
CONECT   23   24   25   50
CONECT   24   51
CONECT   25   26   27   52
CONECT   26   53
CONECT   27   28   54
CONECT   28   55
END

HMDB0038410
     RDKit          3D
Glucohesperalin
 55 55  0  0  0  0  0  0  0  0999 V2000
    7.6709    0.0353   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -1.4418   -1.3168 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.4169   -2.6358   -0.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3184   -1.4858   -1.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -1.2518   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4679    0.0954   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    0.3570    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    0.3143    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    0.5949    1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106    0.5532    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    1.6085    1.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    2.7536    1.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    4.1558    0.7679 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.4652    5.1461    1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975    3.7102   -0.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561    4.7446    0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -0.8932    0.2718 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819   -0.5253   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284   -1.6283   -0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -1.5477   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9464   -0.5124   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3532   -0.5373   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -1.3814    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158   -2.5107    0.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -1.0795    1.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -2.2047    1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -0.0450    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820    1.1713    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    0.1939   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.0363    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    0.9765   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -0.7981   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -2.5181   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.3458   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3754   -2.0798    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634    0.0852    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    0.8663   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.3276    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4933   -0.4467    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.1337   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -0.6213   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001    1.5635    2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649   -0.1950    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    4.1073    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082    0.3161   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -2.5378   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    0.4852   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654   -0.8266   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7796    0.1704   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.5220    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6754   -3.3509    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0719   -0.6354    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -2.8096    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.0992    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    1.8395    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(Methylsulfinyl)hexyl glucosinolate	HMDB
6-Methylsulfinylhexyl glucosinolate	HMDB
Glucohesperin	HMDB
{[(e)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonate	Generator
{[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonate	Generator
{[(e)-(7-methanesulphinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}heptylidene)amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₄H₂₇NO₁₀S₃

Average Molecular Weight

465.56

Monoisotopic Molecular Weight

465.079708159

IUPAC Name

{[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid

CAS Registry Number

33049-17-1

SMILES

CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+

InChI Key

OOGAQHVYHLPICD-XNTDXEJSSA-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
Oxane
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Sulfoxide
Sulfinyl compound
Oxacycle
Polyol
Sulfenyl compound
Organoheterocyclic compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038410)
Cytoplasm (HMDB: HMDB0038410)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038410)

Source

Exogenous

Food

Food (HMDB: HMDB0038410)

Herb and spice

Spice

Wasabi (FooDB: FOOD00498)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0038410)

Not Available

Nutrient (HMDB: HMDB0038410)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.19 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-3.7	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	102.82 m³·mol⁻¹	ChemAxon
Polarizability	45.83 Å³	ChemAxon
Number of Rings	1	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]+	202.214	30932474
DeepCCS	[M-H]-	199.664	30932474
DeepCCS	[M-2H]-	232.974	30932474
DeepCCS	[M+Na]+	209.355	30932474
AllCCS	[M+H]+	199.3	32859911
AllCCS	[M+H-H2O]+	197.5	32859911
AllCCS	[M+NH4]+	200.9	32859911
AllCCS	[M+Na]+	201.3	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	194.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucohesperalin	CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	5241.4	Standard polar	33892256
Glucohesperalin	CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2988.7	Standard non polar	33892256
Glucohesperalin	CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3661.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucohesperalin,1TMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3648.8	Semi standard non polar	33892256
Glucohesperalin,1TMS,isomer #2	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3624.1	Semi standard non polar	33892256
Glucohesperalin,1TMS,isomer #3	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3622.7	Semi standard non polar	33892256
Glucohesperalin,1TMS,isomer #4	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3634.4	Semi standard non polar	33892256
Glucohesperalin,1TMS,isomer #5	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	3698.2	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3558.1	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #10	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3594.9	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #2	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3557.9	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #3	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3552.4	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #4	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3596.5	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #5	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3576.6	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #6	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3570.1	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #7	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3587.9	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #8	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3567.6	Semi standard non polar	33892256
Glucohesperalin,2TMS,isomer #9	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3578.4	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3495.5	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #10	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3498.0	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #2	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3482.7	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #3	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3497.6	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #4	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3493.1	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #5	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3516.1	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #6	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3494.0	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #7	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3501.1	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #8	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3510.3	Semi standard non polar	33892256
Glucohesperalin,3TMS,isomer #9	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3506.6	Semi standard non polar	33892256
Glucohesperalin,4TMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3427.3	Semi standard non polar	33892256
Glucohesperalin,4TMS,isomer #2	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3451.9	Semi standard non polar	33892256
Glucohesperalin,4TMS,isomer #3	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3438.4	Semi standard non polar	33892256
Glucohesperalin,4TMS,isomer #4	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3450.6	Semi standard non polar	33892256
Glucohesperalin,4TMS,isomer #5	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3436.6	Semi standard non polar	33892256
Glucohesperalin,5TMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3376.9	Semi standard non polar	33892256
Glucohesperalin,5TMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4506.5	Standard non polar	33892256
Glucohesperalin,1TBDMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3882.4	Semi standard non polar	33892256
Glucohesperalin,1TBDMS,isomer #2	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3862.1	Semi standard non polar	33892256
Glucohesperalin,1TBDMS,isomer #3	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3865.7	Semi standard non polar	33892256
Glucohesperalin,1TBDMS,isomer #4	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3877.1	Semi standard non polar	33892256
Glucohesperalin,1TBDMS,isomer #5	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3929.0	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3956.9	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #10	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4002.3	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #2	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3979.0	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #3	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3949.8	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #4	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3999.2	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #5	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3990.8	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #6	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3984.8	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #7	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3999.6	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #8	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3982.5	Semi standard non polar	33892256
Glucohesperalin,2TBDMS,isomer #9	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4005.5	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #1	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[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	4108.1	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #10	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4102.2	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #2	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[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	4082.4	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #3	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4096.4	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #4	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO[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	4095.2	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #5	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4123.8	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #6	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4082.9	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #7	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4098.3	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #8	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4118.0	Semi standard non polar	33892256
Glucohesperalin,3TBDMS,isomer #9	CS(=O)CCCCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4112.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucohesperalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-9702600000-0a7bd66ccff2a6fdfd49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucohesperalin GC-MS (3 TMS) - 70eV, Positive	splash10-014i-5584219000-e5d01896bdbccccb9620	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glucohesperalin 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 - Glucohesperalin 10V, Positive-QTOF	splash10-0002-0814900000-a787a820d9c344b09fe1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Positive-QTOF	splash10-114r-0849000000-cfed2c8f64a9f3598933	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Positive-QTOF	splash10-0a4v-9320000000-f7984fdc55b1b9cbb218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 10V, Negative-QTOF	splash10-0ik9-9125100000-23d13447e9008804c079	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Negative-QTOF	splash10-03di-9100000000-561fdf7a0251d592b372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Negative-QTOF	splash10-03di-9510000000-7f9c955b2f0cb4b7f8d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 10V, Positive-QTOF	splash10-014i-0000900000-9bec2ca8b1a60790af05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Positive-QTOF	splash10-0udi-2026900000-fe1308b694217f581a4a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Positive-QTOF	splash10-0hi6-2079000000-37933342635a2ea626d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 10V, Negative-QTOF	splash10-03di-5000900000-49ffb759be68b70ad9d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 20V, Negative-QTOF	splash10-0w2i-9128700000-7e2fc453da6ddc83f986	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucohesperalin 40V, Negative-QTOF	splash10-01px-9340000000-5c5553c8095d68c8bef1	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB017764

KNApSAcK ID

C00007348

Chemspider ID

24808181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14574455

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868101

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 Glucohesperalin (HMDB0038410)

MOL for HMDB0038410 (Glucohesperalin)

3D MOL for HMDB0038410 (Glucohesperalin)

3D SDF for HMDB0038410 (Glucohesperalin)

3D-SDF for HMDB0038410 (Glucohesperalin)

PDB for HMDB0038410 (Glucohesperalin)

3D PDB for HMDB0038410 (Glucohesperalin)

SMILES for HMDB0038410 (Glucohesperalin)

INCHI for HMDB0038410 (Glucohesperalin)

Structure for HMDB0038410 (Glucohesperalin)

3D Structure for HMDB0038410 (Glucohesperalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra