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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:43:59 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038417

Secondary Accession Numbers

HMDB38417

Metabolite Identification

Common Name

Glucobrassicanapin

Description

Glucobrassicanapin 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 a significant number of articles have been published on Glucobrassicanapin.

Structure

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

HMDB0038417
     RDKit          3D
Glucobrassicanapin
 45 45  0  0  0  0  0  0  0  0999 V2000
    3.5819    3.0383   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    2.0984    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    0.7687    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.7118   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.6859   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.9904    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -1.7917    1.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -2.2968    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -3.8000    0.2719 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5376   -3.7810   -0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -4.1449   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -5.0185    1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.3144    1.8110 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.4020    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2562    1.0813    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.4236    0.1777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9831    2.6118    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    3.6843    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.1841   -0.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    0.0569   -1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.0431    0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2114    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.7399   -0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8449   -0.4177   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    4.0215   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.8596   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    2.2707    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -0.0341   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.4487    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.8891   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    1.4805   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -1.3685   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.7703   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -5.4915    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.1465   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    1.6428   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    2.8246   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    2.3779    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    3.8836    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.2406    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -0.8972   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -1.9191   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.5626    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.6737   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.1947   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 12 34  1  0
 14 35  1  6
 16 36  1  6
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  6
 24 45  1  0
M  END


  Mrv1652306182019112D          

 24 24  0  0  0  0            999 V2000
 9999.9975 9999.8717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9999.997510000.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.283010001.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.712010001.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.426510000.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9975 9998.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.140910001.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1397 9999.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5686 9997.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.855410000.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4252 9999.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1397 9998.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.569910001.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2830 9999.4592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2830 9998.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5686 9998.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8541 9998.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8541 9999.4592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.5686 9999.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.851910001.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.565410002.3483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9998.978410003.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.154410003.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.283010001.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 19  1  0  0  0  0
 14  1  1  1  0  0  0
 15  6  1  6  0  0  0
 18  8  1  1  0  0  0
 16  9  1  1  0  0  0
 17 12  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038417

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](S\C(CCCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
XMJFVIGTHMOGNZ-KALKGZTMSA-N

> <FORMULA>
C12H21NO9S2

> <MOLECULAR_WEIGHT>
387.42

> <EXACT_MASS>
387.065773608

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.96954453361529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-2.2448939529622707

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44767466549575

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4887843090415975

> <JCHEM_PKA_STRONGEST_BASIC>
-0.25913838036888504

> <JCHEM_POLAR_SURFACE_AREA>
166.11

> <JCHEM_REFRACTIVITY>
83.89909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038417
     RDKit          3D
Glucobrassicanapin
 45 45  0  0  0  0  0  0  0  0999 V2000
    3.5819    3.0383   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    2.0984    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    0.7687    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.7118   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.6859   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.9904    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -1.7917    1.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -2.2968    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -3.8000    0.2719 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5376   -3.7810   -0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -4.1449   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -5.0185    1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.3144    1.8110 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.4020    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2562    1.0813    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.4236    0.1777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9831    2.6118    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    3.6843    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.1841   -0.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    0.0569   -1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.0431    0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2114    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.7399   -0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8449   -0.4177   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    4.0215   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.8596   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    2.2707    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -0.0341   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.4487    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.8891   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    1.4805   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -1.3685   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.7703   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -5.4915    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.1465   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    1.6428   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    2.8246   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    2.3779    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    3.8836    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.2406    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -0.8972   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -1.9191   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.5626    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.6737   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.1947   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 12 34  1  0
 14 35  1  6
 16 36  1  6
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  6
 24 45  1  0
M  END

HEADER    PROTEIN                                 18-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-20         0                                  
HETATM    1  S   UNK     0    8666.6628666.427   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0    8666.6628667.967   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8665.3288668.737   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8667.9968668.737   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8669.3298667.967   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0    8666.6628663.347   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8670.6638668.737   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8661.3278666.427   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    8663.9958661.807   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8671.9978667.967   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8659.9948665.657   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8661.3278663.347   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8673.3308668.737   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8665.3288665.657   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.3288664.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8663.9958663.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8662.6618664.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8662.6618665.657   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8663.9958666.427   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8662.6578670.281   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0    8663.9898671.050   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0    8664.7608672.381   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0    8663.2228672.381   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8665.3288670.277   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2   24                                                       
CONECT    4    2    5                                                       
CONECT    5    4    7                                                       
CONECT    6   15                                                            
CONECT    7    5   10                                                       
CONECT    8   11   18                                                       
CONECT    9   16                                                            
CONECT   10    7   13                                                       
CONECT   11    8                                                            
CONECT   12   17                                                            
CONECT   13   10                                                            
CONECT   14   15   19    1                                                  
CONECT   15   14   16    6                                                  
CONECT   16   15   17    9                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19    8                                                  
CONECT   19   14   18                                                       
CONECT   20   21                                                            
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    3                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0038417
HETATM    1  C1  UNL     1       3.582   3.038  -0.542  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.127   2.098   0.183  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.530   0.769   0.287  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.233   0.712  -0.527  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.646  -0.686  -0.394  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.336  -0.990   1.006  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.133  -1.792   1.653  1.00  0.00           N  
HETATM    8  O1  UNL     1       3.198  -2.297   1.001  1.00  0.00           O  
HETATM    9  S1  UNL     1       3.311  -3.800   0.272  1.00  0.00           S  
HETATM   10  O2  UNL     1       4.538  -3.781  -0.627  1.00  0.00           O  
HETATM   11  O3  UNL     1       2.133  -4.145  -0.575  1.00  0.00           O  
HETATM   12  O4  UNL     1       3.480  -5.018   1.425  1.00  0.00           O  
HETATM   13  S2  UNL     1      -0.075  -0.314   1.811  1.00  0.00           S  
HETATM   14  C7  UNL     1      -1.180   0.402   0.597  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.256   1.081   1.215  1.00  0.00           O  
HETATM   16  C8  UNL     1      -3.121   1.424   0.178  1.00  0.00           C  
HETATM   17  C9  UNL     1      -3.983   2.612   0.524  1.00  0.00           C  
HETATM   18  O6  UNL     1      -3.162   3.684   0.783  1.00  0.00           O  
HETATM   19  C10 UNL     1      -3.962   0.184  -0.128  1.00  0.00           C  
HETATM   20  O7  UNL     1      -4.238   0.057  -1.472  1.00  0.00           O  
HETATM   21  C11 UNL     1      -3.125  -1.043   0.283  1.00  0.00           C  
HETATM   22  O8  UNL     1      -3.111  -1.211   1.651  1.00  0.00           O  
HETATM   23  C12 UNL     1      -1.728  -0.740  -0.246  1.00  0.00           C  
HETATM   24  O9  UNL     1      -1.845  -0.418  -1.584  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.081   4.021  -0.580  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.669   2.860  -1.091  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.056   2.271   0.742  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.188  -0.034  -0.158  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.282   0.449   1.317  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.497   0.889  -1.582  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.573   1.481  -0.124  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.419  -1.369  -0.823  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.793  -0.770  -1.094  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.347  -5.491   1.314  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.715   1.147  -0.059  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.532   1.643  -0.733  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.656   2.825  -0.324  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.601   2.378   1.414  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.588   3.884   0.002  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.867   0.241   0.481  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.424  -0.897  -1.680  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.532  -1.919  -0.220  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.723  -0.563   2.063  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.157  -1.674  -0.121  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.571  -1.195  -2.124  1.00  0.00           H  
CONECT    1    2    2   25   26
CONECT    2    3   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   34
CONECT   13   14
CONECT   14   15   23   35
CONECT   15   16
CONECT   16   17   19   36
CONECT   17   18   37   38
CONECT   18   39
CONECT   19   20   21   40
CONECT   20   41
CONECT   21   22   23   42
CONECT   22   43
CONECT   23   24   44
CONECT   24   45
END

HMDB0038417
     RDKit          3D
Glucobrassicanapin
 45 45  0  0  0  0  0  0  0  0999 V2000
    3.5819    3.0383   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1273    2.0984    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    0.7687    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    0.7118   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.6859   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.9904    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -1.7917    1.6534 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -2.2968    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -3.8000    0.2719 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.5376   -3.7810   -0.6273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -4.1449   -0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   -5.0185    1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750   -0.3144    1.8110 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    0.4020    0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2562    1.0813    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.4236    0.1777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9831    2.6118    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617    3.6843    0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.1841   -0.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2380    0.0569   -1.4722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -1.0431    0.2826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1105   -1.2114    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.7399   -0.2458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8449   -0.4177   -1.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0813    4.0215   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6692    2.8596   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0562    2.2707    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -0.0341   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    0.4487    1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.8891   -1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    1.4805   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187   -1.3685   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -0.7703   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468   -5.4915    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.1465   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    1.6428   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6558    2.8246   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    2.3779    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    3.8836    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.2406    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239   -0.8972   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317   -1.9191   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -0.5626    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.6737   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.1947   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 14  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
 12 34  1  0
 14 35  1  6
 16 36  1  6
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  1
 20 41  1  0
 21 42  1  6
 22 43  1  0
 23 44  1  6
 24 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Pentenylglucosinolic acid	HMDB
4-Pentenyl glucosinolate	HMDB
4-Pentenyl-glucosinolate	HMDB
4-Pentenylglucosinolate	HMDB
Glucobrassicanapin	HMDB

Chemical Formula

C₁₂H₂₁NO₉S₂

Average Molecular Weight

387.42

Monoisotopic Molecular Weight

387.065773608

IUPAC Name

{[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acid

Traditional Name

[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxysulfonic acid

CAS Registry Number

19041-10-2

SMILES

OC[C@H]1O[C@@H](S\C(CCCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1

InChI Key

XMJFVIGTHMOGNZ-KALKGZTMSA-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
Polyol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Alcohol
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Primary alcohol
Organic nitrogen compound
Organopnictogen 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: HMDB0038417)
Cytoplasm (HMDB: HMDB0038417)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038417)

Source

Exogenous

Exogenous (HMDB: HMDB0038417)

Food

Food (HMDB: HMDB0038417)

Vegetable

Cabbage

Root vegetable

Swede (FooDB: FOOD00028)

Brassica

Brassicas (FooDB: FOOD00857)

Herb and spice

Spice

Herb

Turnip (FooDB: FOOD00036)

Baking good

Condiment

Mustard (FooDB: FOOD00654)

Endogenous

Plant

Plant (HMDB: HMDB0038417)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038417)
Quinone-reductase inducer (HMDB: HMDB0038417)

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	472600 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	8.95 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-2.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	83.9 m³·mol⁻¹	ChemAxon
Polarizability	35.97 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]+	177.992	30932474
DeepCCS	[M-H]-	175.634	30932474
DeepCCS	[M-2H]-	208.952	30932474
DeepCCS	[M+Na]+	185.001	30932474
AllCCS	[M+H]+	185.1	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	177.7	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.56 minutes	32390414
Predicted by Siyang on May 30, 2022	12.3102 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	115.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1714.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	227.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	98.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	405.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	464.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	164.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	805.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	355.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1355.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	270.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	465.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	234.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	148.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glucobrassicanapin	OC[C@H]1O[C@@H](S\C(CCCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	4521.4	Standard polar	33892256
Glucobrassicanapin	OC[C@H]1O[C@@H](S\C(CCCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	2446.0	Standard non polar	33892256
Glucobrassicanapin	OC[C@H]1O[C@@H](S\C(CCCC=C)=N\OS(O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O	3017.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glucobrassicanapin,1TMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2851.2	Semi standard non polar	33892256
Glucobrassicanapin,1TMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2866.2	Semi standard non polar	33892256
Glucobrassicanapin,1TMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2861.5	Semi standard non polar	33892256
Glucobrassicanapin,1TMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2831.1	Semi standard non polar	33892256
Glucobrassicanapin,1TMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	2893.2	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2766.3	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #10	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2793.9	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2785.1	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2782.4	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	2807.6	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2782.6	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #6	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2811.1	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #7	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2824.2	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #8	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2785.3	Semi standard non polar	33892256
Glucobrassicanapin,2TMS,isomer #9	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2801.9	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2763.4	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #10	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2773.1	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2753.8	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	2746.2	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2772.6	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	2771.1	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #6	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	2757.0	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #7	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2783.4	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #8	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2774.6	Semi standard non polar	33892256
Glucobrassicanapin,3TMS,isomer #9	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2790.8	Semi standard non polar	33892256
Glucobrassicanapin,4TMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2759.8	Semi standard non polar	33892256
Glucobrassicanapin,4TMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	2763.5	Semi standard non polar	33892256
Glucobrassicanapin,4TMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	2746.4	Semi standard non polar	33892256
Glucobrassicanapin,4TMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2768.9	Semi standard non polar	33892256
Glucobrassicanapin,4TMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2769.0	Semi standard non polar	33892256
Glucobrassicanapin,5TMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	2762.1	Semi standard non polar	33892256
Glucobrassicanapin,5TMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	3358.1	Standard non polar	33892256
Glucobrassicanapin,1TBDMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3084.9	Semi standard non polar	33892256
Glucobrassicanapin,1TBDMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3087.5	Semi standard non polar	33892256
Glucobrassicanapin,1TBDMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3075.8	Semi standard non polar	33892256
Glucobrassicanapin,1TBDMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3064.2	Semi standard non polar	33892256
Glucobrassicanapin,1TBDMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3115.6	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3229.7	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #10	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3251.3	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3242.2	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3254.3	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O	3280.5	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3226.0	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #6	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3242.0	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #7	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3283.6	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #8	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3219.0	Semi standard non polar	33892256
Glucobrassicanapin,2TBDMS,isomer #9	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3261.4	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3372.6	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #10	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3372.8	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3356.6	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O	3394.8	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3386.6	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3404.9	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #6	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3419.7	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #7	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3356.0	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #8	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3383.3	Semi standard non polar	33892256
Glucobrassicanapin,3TBDMS,isomer #9	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3398.8	Semi standard non polar	33892256
Glucobrassicanapin,4TBDMS,isomer #1	C=CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3500.8	Semi standard non polar	33892256
Glucobrassicanapin,4TBDMS,isomer #2	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O	3550.8	Semi standard non polar	33892256
Glucobrassicanapin,4TBDMS,isomer #3	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	3538.3	Semi standard non polar	33892256
Glucobrassicanapin,4TBDMS,isomer #4	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3567.4	Semi standard non polar	33892256
Glucobrassicanapin,4TBDMS,isomer #5	C=CCCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)S[C@@H]1O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	3525.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glucobrassicanapin 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 - Glucobrassicanapin 10V, Negative-QTOF	splash10-000i-0019000000-319858c1eb356a640782	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicanapin 20V, Negative-QTOF	splash10-007c-2493000000-98724a55462731c0184a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicanapin 40V, Negative-QTOF	splash10-03di-5900000000-ad20ea2ce2d8825014cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicanapin 10V, Positive-QTOF	splash10-000i-0009000000-837e16b6d3987f8ec0b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicanapin 20V, Positive-QTOF	splash10-0079-1029000000-6715d72182717b11fdcc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glucobrassicanapin 40V, Positive-QTOF	splash10-004j-8930000000-062013ebf7336efca6e5	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9548628

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1868211

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 Glucobrassicanapin (HMDB0038417)

MOL for HMDB0038417 (Glucobrassicanapin)

3D MOL for HMDB0038417 (Glucobrassicanapin)

3D SDF for HMDB0038417 (Glucobrassicanapin)

3D-SDF for HMDB0038417 (Glucobrassicanapin)

PDB for HMDB0038417 (Glucobrassicanapin)

3D PDB for HMDB0038417 (Glucobrassicanapin)

SMILES for HMDB0038417 (Glucobrassicanapin)

INCHI for HMDB0038417 (Glucobrassicanapin)

Structure for HMDB0038417 (Glucobrassicanapin)

3D Structure for HMDB0038417 (Glucobrassicanapin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra