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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:42:58 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038401

Secondary Accession Numbers

HMDB38401

Metabolite Identification

Common Name

Glucosinalbin

Description

Glucosinalbin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on Glucosinalbin.

Structure

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


  Mrv1652305171802092D          

 27 28  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25  3  1  0  0  0  0
 20 14  1  0  0  0  0
 27 10  1  0  0  0  0
M  END

HMDB0038401
     RDKit          3D
Glucosinalbin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.0455    4.0700    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    3.7467   -0.5621 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2306    4.9314   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    3.3575   -1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    2.3950   -0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.3736    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5443    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.6002   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.4393   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.5072    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.4724    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   -2.4005   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -3.3676    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.3415   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.3845   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.6924    1.3145 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.6710    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.8066   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.3933    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.3334   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -0.0842   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -0.9226    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.9704    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.2576    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5216    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.8056    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.4850    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    3.5534   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    1.2464   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.0705   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -1.5563    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -3.3037    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -3.3209   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.2556   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.4331   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.0451    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    1.1605    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.4991   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    1.2885   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.5569   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -1.7529   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -1.8260    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.3344    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.4590    3.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -1.0656    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.9365   -0.6732 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 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  9  1  0
 26 17  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END


  Mrv1652305171802092D          

 27 28  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25  3  1  0  0  0  0
 20 14  1  0  0  0  0
 27 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038401

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)

> <INCHI_KEY>
WWBNBPSEKLOHJU-UHFFFAOYSA-N

> <FORMULA>
C14H19NO10S2

> <MOLECULAR_WEIGHT>
425.42

> <EXACT_MASS>
425.045038164

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27672037233857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-2.5786884363970968

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498676278596433

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6576391358880302

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5548337300453178

> <JCHEM_POLAR_SURFACE_AREA>
186.33999999999997

> <JCHEM_REFRACTIVITY>
92.12790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinalbin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038401
     RDKit          3D
Glucosinalbin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.0455    4.0700    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    3.7467   -0.5621 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2306    4.9314   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    3.3575   -1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    2.3950   -0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.3736    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5443    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.6002   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.4393   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.5072    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.4724    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   -2.4005   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -3.3676    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.3415   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.3845   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.6924    1.3145 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.6710    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.8066   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.3933    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.3334   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -0.0842   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -0.9226    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.9704    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.2576    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5216    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.8056    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.4850    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    3.5534   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    1.2464   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.0705   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -1.5563    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -3.3037    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -3.3209   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.2556   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.4331   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.0451    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    1.1605    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.4991   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    1.2885   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.5569   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -1.7529   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -1.8260    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.3344    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.4590    3.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -1.0656    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.9365   -0.6732 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 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  9  1  0
 26 17  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       9.336  -5.390   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      13.337  -3.080   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      12.567  -4.414   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.107  -1.746   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14                                                       
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26    3                                                  
CONECT   26   25                                                            
CONECT   27   10                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0038401
HETATM    1  O1  UNL     1      -5.045   4.070   0.601  1.00  0.00           O  
HETATM    2  S1  UNL     1      -4.130   3.747  -0.562  1.00  0.00           S  
HETATM    3  O2  UNL     1      -3.231   4.931  -0.871  1.00  0.00           O  
HETATM    4  O3  UNL     1      -5.047   3.358  -1.928  1.00  0.00           O  
HETATM    5  O4  UNL     1      -3.218   2.395  -0.154  1.00  0.00           O  
HETATM    6  N1  UNL     1      -2.078   2.374   0.541  1.00  0.00           N  
HETATM    7  C1  UNL     1      -1.100   1.544   0.291  1.00  0.00           C  
HETATM    8  C2  UNL     1      -1.313   0.600  -0.827  1.00  0.00           C  
HETATM    9  C3  UNL     1      -2.334  -0.439  -0.567  1.00  0.00           C  
HETATM   10  C4  UNL     1      -2.144  -1.507   0.277  1.00  0.00           C  
HETATM   11  C5  UNL     1      -3.125  -2.472   0.477  1.00  0.00           C  
HETATM   12  C6  UNL     1      -4.338  -2.401  -0.166  1.00  0.00           C  
HETATM   13  O5  UNL     1      -5.334  -3.368   0.028  1.00  0.00           O  
HETATM   14  C7  UNL     1      -4.548  -1.341  -1.014  1.00  0.00           C  
HETATM   15  C8  UNL     1      -3.557  -0.385  -1.204  1.00  0.00           C  
HETATM   16  S2  UNL     1       0.302   1.692   1.315  1.00  0.00           S  
HETATM   17  C9  UNL     1       1.694   0.671   1.058  1.00  0.00           C  
HETATM   18  O6  UNL     1       2.380   0.807  -0.150  1.00  0.00           O  
HETATM   19  C10 UNL     1       3.689   0.393   0.039  1.00  0.00           C  
HETATM   20  C11 UNL     1       4.379   0.333  -1.329  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.684  -0.084  -1.092  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.881  -0.923   0.686  1.00  0.00           C  
HETATM   23  O8  UNL     1       5.181  -0.970   1.210  1.00  0.00           O  
HETATM   24  C13 UNL     1       2.940  -1.258   1.811  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.232  -0.522   2.960  1.00  0.00           O  
HETATM   26  C14 UNL     1       1.550  -0.806   1.307  1.00  0.00           C  
HETATM   27  O10 UNL     1       1.445  -1.485   0.070  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.493   3.553  -2.721  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.704   1.246  -1.670  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.394   0.070  -1.145  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.188  -1.556   0.780  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.959  -3.304   1.143  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.223  -3.321  -0.439  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.488  -1.256  -1.534  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.764   0.433  -1.897  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.480   1.045   1.818  1.00  0.00           H  
HETATM   37  H10 UNL     1       4.255   1.160   0.615  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.878  -0.499  -1.881  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.352   1.289  -1.850  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.353   0.557  -1.400  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.782  -1.753  -0.066  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.640  -1.826   0.983  1.00  0.00           H  
HETATM   43  H16 UNL     1       2.926  -2.334   1.987  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.214  -0.459   3.124  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.776  -1.066   2.020  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.739  -0.937  -0.673  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   10   15
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   15   34
CONECT   15   35
CONECT   16   17
CONECT   17   18   26   36
CONECT   18   19
CONECT   19   20   22   37
CONECT   20   21   38   39
CONECT   21   40
CONECT   22   23   24   41
CONECT   23   42
CONECT   24   25   26   43
CONECT   25   44
CONECT   26   27   45
CONECT   27   46
END

HMDB0038401
     RDKit          3D
Glucosinalbin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.0455    4.0700    0.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    3.7467   -0.5621 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2306    4.9314   -0.8706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0474    3.3575   -1.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    2.3950   -0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    2.3736    0.5409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    1.5443    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    0.6002   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.4393   -0.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -1.5072    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -2.4724    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375   -2.4005   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338   -3.3676    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5477   -1.3415   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566   -0.3845   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.6924    1.3145 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6935    0.6710    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    0.8066   -0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.3933    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3785    0.3334   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -0.0842   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -0.9226    0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -0.9704    1.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -1.2576    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -0.5216    2.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5504   -0.8056    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -1.4850    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    3.5534   -2.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7035    1.2464   -1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939    0.0705   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -1.5563    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -3.3037    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -3.3209   -0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -1.2556   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7643    0.4331   -1.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.0451    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    1.1605    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -0.4991   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    1.2885   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.5569   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -1.7529   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395   -1.8260    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.3344    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.4590    3.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -1.0656    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.9365   -0.6732 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  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 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  9  1  0
 26 17  1  0
  4 28  1  0
  8 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 27 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonate	HMDB
({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino}oxy)sulphonate	HMDB
({[2-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino}oxy)sulphonic acid	HMDB

Chemical Formula

C₁₄H₁₉NO₁₀S₂

Average Molecular Weight

425.42

Monoisotopic Molecular Weight

425.045038164

IUPAC Name

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

Traditional Name

sinalbin

CAS Registry Number

19253-84-0

SMILES

OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)

InChI Key

WWBNBPSEKLOHJU-UHFFFAOYSA-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
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Polyol
Organosulfur compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038401)
Cytoplasm (HMDB: HMDB0038401)

Broccoli (FooDB: FOOD00034)

Leaf vegetable

Garden cress (FooDB: FOOD00099)

Root vegetable

Radish (FooDB: FOOD00153)

Other vegetable

Horseradish tree (FooDB: FOOD00379)

Shoot vegetable

American pokeweed (FooDB: FOOD00437)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Herb

Watercress (FooDB: FOOD00158)

Spice

White mustard (FooDB: FOOD00413)
Capers (FooDB: FOOD00039)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 192 °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	8.9 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-3.7	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.34 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.13 m³·mol⁻¹	ChemAxon
Polarizability	39.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	193.794	30932474
DeepCCS	[M-H]-	191.166	30932474
DeepCCS	[M-2H]-	225.887	30932474
DeepCCS	[M+Na]+	202.071	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	193.9	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucosinalbin	OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O	5898.8	Standard polar	33892256
Glucosinalbin	OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O	2602.9	Standard non polar	33892256
Glucosinalbin	OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O	3808.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucosinalbin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O	3677.5	Semi standard non polar	33892256
Glucosinalbin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C=C1	3736.0	Semi standard non polar	33892256
Glucosinalbin,1TMS,isomer #3	C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O	3661.8	Semi standard non polar	33892256
Glucosinalbin,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C1O	3645.2	Semi standard non polar	33892256
Glucosinalbin,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O	3652.7	Semi standard non polar	33892256
Glucosinalbin,1TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)ON=C(CC1=CC=C(O)C=C1)SC1OC(CO)C(O)C(O)C1O	3729.9	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O	3636.3	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C1O	3563.8	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #11	C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	3575.0	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #12	C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O	3593.6	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O[Si](C)(C)C	3574.1	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #14	C[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C1O	3567.8	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C1O	3584.5	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3585.9	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3573.5	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #4	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3602.0	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #5	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3617.8	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3606.8	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3602.7	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3620.0	Semi standard non polar	33892256
Glucosinalbin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O)C=C1	3669.4	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O	3521.9	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #10	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3479.4	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3543.5	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3527.6	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3520.7	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3537.2	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3517.2	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3531.0	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3481.3	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3468.1	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #19	C[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C	3463.2	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O	3516.6	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3472.7	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C	3530.2	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #4	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O	3531.7	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #5	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3483.2	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #6	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3472.3	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #7	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3474.1	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #8	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3481.2	Semi standard non polar	33892256
Glucosinalbin,3TMS,isomer #9	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3455.7	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3483.7	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #10	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3436.3	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3492.0	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3471.7	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3469.0	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3459.8	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3425.4	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #2	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3462.1	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #3	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3456.8	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #4	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3488.0	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #5	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3463.7	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #6	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3452.9	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #7	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3444.2	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #8	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3429.3	Semi standard non polar	33892256
Glucosinalbin,4TMS,isomer #9	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3416.3	Semi standard non polar	33892256
Glucosinalbin,5TMS,isomer #1	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3457.2	Semi standard non polar	33892256
Glucosinalbin,5TMS,isomer #2	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3440.2	Semi standard non polar	33892256
Glucosinalbin,5TMS,isomer #3	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3427.6	Semi standard non polar	33892256
Glucosinalbin,5TMS,isomer #4	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3438.9	Semi standard non polar	33892256
Glucosinalbin,5TMS,isomer #5	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3387.0	Semi standard non polar	33892256
Glucosinalbin,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C)SC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3425.9	Semi standard non polar	33892256
Glucosinalbin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3409.6	Semi standard non polar	33892256
Glucosinalbin,6TMS,isomer #1	C[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3663.2	Standard non polar	33892256
Glucosinalbin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O	3915.9	Semi standard non polar	33892256
Glucosinalbin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)C=C1	3991.2	Semi standard non polar	33892256
Glucosinalbin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O	3888.0	Semi standard non polar	33892256
Glucosinalbin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C1O	3884.6	Semi standard non polar	33892256
Glucosinalbin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O	3887.7	Semi standard non polar	33892256
Glucosinalbin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)ON=C(CC1=CC=C(O)C=C1)SC1OC(CO)C(O)C(O)C1O	3967.4	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O	4094.3	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3967.5	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3980.6	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O	4010.2	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3982.5	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C1O	3999.6	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O	4005.4	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3961.9	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3974.8	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3974.8	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4027.1	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4084.8	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4093.2	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4084.6	Semi standard non polar	33892256
Glucosinalbin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O)C2O)C=C1	4159.0	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4156.6	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4052.5	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4201.4	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4178.8	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	4220.0	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4181.3	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4230.1	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4221.8	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3989.8	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4024.8	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4024.3	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4214.6	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4043.1	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4176.1	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4225.1	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4006.4	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3994.3	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4036.2	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4020.1	Semi standard non polar	33892256
Glucosinalbin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4049.5	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4313.0	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=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	4165.3	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4296.5	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4337.6	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4324.2	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4320.9	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(SC(CC2=CC=C(O)C=C2)=NOS(=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	4111.1	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4292.0	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4323.3	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4338.7	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4358.8	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=NOS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4343.3	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=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	4078.7	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=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	4149.0	Semi standard non polar	33892256
Glucosinalbin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(=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	4137.2	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 - Glucosinalbin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-00dj-7110900000-e18864c3524d872222f5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-0002-9200000000-f5a5186eb0129e6b6893	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-0002-9000000000-1155b51cdcd4f9daa3b5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-00dj-8110900000-69c5a72d5893fc7f9498	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-0002-9000000000-9793c630b1636c1b46f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-00dj-8100900000-a8173f129b9390d843a8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Negative-QTOF	splash10-00dj-8110900000-91e65964bdf409658803	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-00di-1000900000-984679722037216c1415	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-00di-1000900000-be158146df95ea282994	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-0002-9000000000-36f6687358d1128f388c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-0002-9100000000-08552d0d22ebbf938626	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-00di-1000900000-a6035164bc5364aa8ef3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-00dj-8110900000-8a050b6a28791e9a6b36	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Glucosinalbin 6V, Positive-QTOF	splash10-0002-9100000000-5471b75e467ea808049c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 10V, Positive-QTOF	splash10-0bvj-0930700000-4954c2fb8c1cf48e6a98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 20V, Positive-QTOF	splash10-03di-0954000000-c0c9389d02059c35c3b3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 40V, Positive-QTOF	splash10-0a4i-9700000000-aa0b92e576eea6040c96	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 10V, Negative-QTOF	splash10-03di-1291100000-68b2a830f9a25466cad7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 20V, Negative-QTOF	splash10-003r-5950000000-3db76b9c20ed4ed8d050	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 40V, Negative-QTOF	splash10-01si-4920000000-3e84581373ca04b09e89	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 10V, Positive-QTOF	splash10-004i-0000900000-a13fe9f8ae09f834a39a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 20V, Positive-QTOF	splash10-056r-0418900000-19a7d61d629e1144846d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 40V, Positive-QTOF	splash10-0a59-3921000000-9c289cc3344f0ef5e5e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 10V, Negative-QTOF	splash10-00di-0200900000-47fceaccdfc8019570bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucosinalbin 20V, Negative-QTOF	splash10-0ik9-2921000000-42977e86ca67efe82b03	2021-09-22	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

Not Available

KNApSAcK ID

C00007805

Chemspider ID

367920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

415565

PDB ID

Not Available

ChEBI ID

Not Available

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 Glucosinalbin (HMDB0038401)

MOL for HMDB0038401 (Glucosinalbin)

3D MOL for HMDB0038401 (Glucosinalbin)

3D SDF for HMDB0038401 (Glucosinalbin)

3D-SDF for HMDB0038401 (Glucosinalbin)

PDB for HMDB0038401 (Glucosinalbin)

3D PDB for HMDB0038401 (Glucosinalbin)

SMILES for HMDB0038401 (Glucosinalbin)

INCHI for HMDB0038401 (Glucosinalbin)

Structure for HMDB0038401 (Glucosinalbin)

3D Structure for HMDB0038401 (Glucosinalbin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra