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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:44:10 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038420

Secondary Accession Numbers

HMDB38420

Metabolite Identification

Common Name

4-Methylpentyl glucosinolate

Description

4-Methylpentyl glucosinolate belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 4-Methylpentyl glucosinolate has been detected, but not quantified in, brassicas and radishes (Raphanus sativus). This could make 4-methylpentyl glucosinolate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methylpentyl glucosinolate.

Structure

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

HMDB0038420
     RDKit          3D
4-Methylpentyl glucosinolate
 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.0637    1.9517   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.3157    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    2.4565    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.6940    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.3728   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.9673   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -1.6502    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -2.1724    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -2.2027    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -3.7012    1.2926 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7639   -3.4440    1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -4.4267   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -4.6966    2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.8286    0.6124 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -1.0434   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.3200   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.8639    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    2.3377    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.4507    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.7160    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.9733   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.2253   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    0.4029   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.4935   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.2887   -1.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    1.2056   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    2.4589   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    2.7357   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    0.6008    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    3.2483    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    2.8275    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    2.0910    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.3917    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    1.5621   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.1228   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.1164   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.1023   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.6603   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -4.3002    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.4372   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    0.3192    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.7999    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    2.8010   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    3.0544    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3970    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.7961   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.4636   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    0.3215   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -2.0589    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -2.5637   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

  Mrv0541 05061310262D          

 25 25  0  0  0  0            999 V2000
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   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
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  9  1  0  0  0  0
 24 13  1  0  0  0  0
 25 19  1  0  0  0  0
 25 20  2  0  0  0  0
 25 21  2  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038420

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO9S2/c1-7(2)4-3-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+

> <INCHI_KEY>
PVFJQLBPPQHTLU-NTEUORMPSA-N

> <FORMULA>
C13H25NO9S2

> <MOLECULAR_WEIGHT>
403.469

> <EXACT_MASS>
403.097072783

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.162668830882836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.6074667818360384

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44767579660656

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.4037884716543756

> <JCHEM_PKA_STRONGEST_BASIC>
-0.16384129741584286

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
88.40359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038420
     RDKit          3D
4-Methylpentyl glucosinolate
 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.0637    1.9517   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.3157    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    2.4565    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.6940    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.3728   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.9673   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -1.6502    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -2.1724    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -2.2027    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -3.7012    1.2926 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7639   -3.4440    1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -4.4267   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -4.6966    2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.8286    0.6124 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -1.0434   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.3200   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.8639    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    2.3377    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.4507    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.7160    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.9733   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.2253   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    0.4029   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.4935   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.2887   -1.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    1.2056   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    2.4589   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    2.7357   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    0.6008    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    3.2483    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    2.8275    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    2.0910    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.3917    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    1.5621   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.1228   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.1164   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.1023   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.6603   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -4.3002    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.4372   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    0.3192    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.7999    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    2.8010   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    3.0544    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3970    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.7961   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.4636   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    0.3215   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -2.0589    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -2.5637   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.208  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.128  13.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0       9.336   8.470   0.000  0.00  0.00           S+0
HETATM   25  S   UNK     0       6.668  13.090   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    9                                                       
CONECT    6    8   15                                                       
CONECT    7    1    2    4                                                  
CONECT    8    6   10   22                                                  
CONECT    9    5   14   24                                                  
CONECT   10    8   11   16                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   22   24                                                  
CONECT   14    9   23                                                       
CONECT   15    6                                                            
CONECT   16   10                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   25                                                            
CONECT   20   25                                                            
CONECT   21   25                                                            
CONECT   22    8   13                                                       
CONECT   23   14   25                                                       
CONECT   24    9   13                                                       
CONECT   25   19   20   21   23                                             
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0038420
HETATM    1  C1  UNL     1      -4.064   1.952  -0.993  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.692   1.316   0.353  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.600   2.457   1.345  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.304   0.694   0.262  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.246  -0.373  -0.797  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.884  -0.967  -0.842  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.402  -1.650   0.358  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.187  -2.172   1.219  1.00  0.00           N  
HETATM    9  O1  UNL     1      -2.543  -2.203   1.200  1.00  0.00           O  
HETATM   10  S1  UNL     1      -3.332  -3.701   1.293  1.00  0.00           S  
HETATM   11  O2  UNL     1      -4.764  -3.444   1.659  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.235  -4.427  -0.021  1.00  0.00           O  
HETATM   13  O4  UNL     1      -2.653  -4.697   2.460  1.00  0.00           O  
HETATM   14  S2  UNL     1       1.357  -1.829   0.612  1.00  0.00           S  
HETATM   15  C8  UNL     1       2.215  -1.043  -0.767  1.00  0.00           C  
HETATM   16  O5  UNL     1       2.075   0.320  -0.804  1.00  0.00           O  
HETATM   17  C9  UNL     1       2.638   0.864   0.332  1.00  0.00           C  
HETATM   18  C10 UNL     1       2.254   2.338   0.396  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.888   2.451   0.446  1.00  0.00           O  
HETATM   20  C11 UNL     1       4.126   0.716   0.293  1.00  0.00           C  
HETATM   21  O7  UNL     1       4.690   1.973  -0.005  1.00  0.00           O  
HETATM   22  C12 UNL     1       4.505  -0.225  -0.803  1.00  0.00           C  
HETATM   23  O8  UNL     1       4.249   0.403  -2.021  1.00  0.00           O  
HETATM   24  C13 UNL     1       3.681  -1.494  -0.748  1.00  0.00           C  
HETATM   25  O9  UNL     1       3.976  -2.289  -1.838  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.146   1.206  -1.790  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.045   2.459  -0.895  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.319   2.736  -1.182  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.447   0.601   0.687  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.912   3.248   0.987  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.623   2.828   1.556  1.00  0.00           H  
HETATM   32  H7  UNL     1      -3.173   2.091   2.323  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.992   0.392   1.248  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.654   1.562  -0.087  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.409   0.123  -1.814  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.047  -1.116  -0.707  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.180  -0.102  -1.063  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.743  -1.660  -1.709  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.801  -4.300   2.780  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.776  -1.437  -1.734  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.187   0.319   1.204  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.763   2.800   1.260  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.629   2.801  -0.555  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.628   3.054   1.165  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.507   0.397   1.285  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.657   1.796  -0.134  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.585  -0.464  -0.688  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.982   0.322  -2.659  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.891  -2.059   0.185  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.136  -2.564  -2.255  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8    8   14
CONECT    8    9
CONECT    9   10
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   39
CONECT   14   15
CONECT   15   16   24   40
CONECT   16   17
CONECT   17   18   20   41
CONECT   18   19   42   43
CONECT   19   44
CONECT   20   21   22   45
CONECT   21   46
CONECT   22   23   24   47
CONECT   23   48
CONECT   24   25   49
CONECT   25   50
END

HMDB0038420
     RDKit          3D
4-Methylpentyl glucosinolate
 50 50  0  0  0  0  0  0  0  0999 V2000
   -4.0637    1.9517   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917    1.3157    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    2.4565    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.6940    0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -0.3728   -0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.9673   -0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4017   -1.6502    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -2.1724    1.2189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -2.2027    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -3.7012    1.2926 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7639   -3.4440    1.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -4.4267   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -4.6966    2.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -1.8286    0.6124 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -1.0434   -0.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.3200   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384    0.8639    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    2.3377    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.4507    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.7160    0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.9733   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.2253   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    0.4029   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -1.4935   -0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756   -2.2887   -1.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462    1.2056   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    2.4589   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3191    2.7357   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472    0.6008    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    3.2483    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    2.8275    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    2.0910    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    0.3917    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535    1.5621   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.1228   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.1164   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -0.1023   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.6603   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -4.3002    2.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759   -1.4372   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    0.3192    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    2.7999    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    2.8010   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278    3.0544    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.3970    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6574    1.7961   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5852   -0.4636   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    0.3215   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8907   -2.0589    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -2.5637   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
 13 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methylpentyl glucosinolic acid	Generator
{[(e)-(5-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonate	HMDB
{[(e)-(5-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hexylidene)amino]oxy}sulphonate	HMDB
{[(e)-(5-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}hexylidene)amino]oxy}sulphonic acid	HMDB

Chemical Formula

C₁₃H₂₅NO₉S₂

Average Molecular Weight

403.469

Monoisotopic Molecular Weight

403.097072783

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

InChI Identifier

InChI=1S/C13H25NO9S2/c1-7(2)4-3-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+

InChI Key

PVFJQLBPPQHTLU-NTEUORMPSA-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: HMDB0038420)
Cytoplasm (HMDB: HMDB0038420)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038420)

Source

Exogenous

Exogenous (HMDB: HMDB0038420)

Food

Food (HMDB: HMDB0038420)

Vegetable

Root vegetable

Radish (FooDB: FOOD00153)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0038420)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038420)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.58 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	-0.16	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	88.4 m³·mol⁻¹	ChemAxon
Polarizability	39.16 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]+	193.559	30932474
DeepCCS	[M-H]-	191.201	30932474
DeepCCS	[M-2H]-	224.176	30932474
DeepCCS	[M+Na]+	199.867	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.8	32859911
AllCCS	[M+NH4]+	191.1	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	184.2	32859911
AllCCS	[M+HCOO]-	185.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methylpentyl glucosinolate	CC(C)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	4873.1	Standard polar	33892256
4-Methylpentyl glucosinolate	CC(C)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	2492.4	Standard non polar	33892256
4-Methylpentyl glucosinolate	CC(C)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O	3103.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methylpentyl glucosinolate,1TMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3111.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3084.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3080.1	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3096.4	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O	3144.6	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3052.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #10	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3060.7	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3040.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3051.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3063.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3068.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #6	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3053.4	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #7	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3059.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #8	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3055.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TMS,isomer #9	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3053.7	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2990.6	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #10	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2986.2	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2971.4	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2980.2	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2986.4	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2986.4	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #6	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2981.8	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #7	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2997.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #8	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3005.6	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TMS,isomer #9	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2998.2	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2967.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2975.2	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2963.5	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2972.5	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2952.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,5TMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2941.8	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,5TMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C)SC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3379.8	Standard non polar	33892256
4-Methylpentyl glucosinolate,1TBDMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3341.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TBDMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3328.6	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TBDMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3327.2	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TBDMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3338.5	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,1TBDMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O	3369.4	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3450.2	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #10	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3490.5	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3474.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3447.6	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3484.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3482.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #6	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3471.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #7	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3482.6	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #8	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3472.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,2TBDMS,isomer #9	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3476.8	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3634.8	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #10	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3616.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3601.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3619.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3617.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3639.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #6	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3608.0	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #7	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3608.4	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #8	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3630.2	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,3TBDMS,isomer #9	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3620.7	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TBDMS,isomer #1	CC(C)CCC/C(=N\OS(=O)(=O)O)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3754.3	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TBDMS,isomer #2	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3817.9	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TBDMS,isomer #3	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3796.6	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TBDMS,isomer #4	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3802.1	Semi standard non polar	33892256
4-Methylpentyl glucosinolate,4TBDMS,isomer #5	CC(C)CCC/C(=N\OS(=O)(=O)O[Si](C)(C)C(C)(C)C)SC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3769.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylpentyl glucosinolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fe3-9517000000-d3f2cf88338285d58447	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylpentyl glucosinolate GC-MS (4 TMS) - 70eV, Positive	splash10-004i-5021009000-00efc2a0a85fd74a337e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methylpentyl glucosinolate 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 - 4-Methylpentyl glucosinolate 10V, Positive-QTOF	splash10-0f7d-6978500000-66871007eda7d2106731	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 20V, Positive-QTOF	splash10-01vp-3690000000-004d2e98b733042d0c47	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 40V, Positive-QTOF	splash10-052r-9000000000-f35b98255d2e0c355795	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 10V, Negative-QTOF	splash10-0006-3290000000-5db390e3cad9e84deddc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 20V, Negative-QTOF	splash10-0a4i-8970000000-4e51d826fb1a1afdc721	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 40V, Negative-QTOF	splash10-0c0r-6930000000-6815794de0def4d49229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 10V, Negative-QTOF	splash10-0udi-0000900000-05ba1c92a5c35286662c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 20V, Negative-QTOF	splash10-0zg3-6492500000-aeee99e9d15a31a5754a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 40V, Negative-QTOF	splash10-05di-4910000000-61cca49d2dc746d684d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 10V, Positive-QTOF	splash10-0udi-0001900000-9a124fbe3d77f1327b47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 20V, Positive-QTOF	splash10-0udi-1219500000-03d83dda50c31b2dcaba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methylpentyl glucosinolate 40V, Positive-QTOF	splash10-05a6-9850000000-a15ab2ef08467477883f	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017778

KNApSAcK ID

C00007828

Chemspider ID

35014576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752366

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 4-Methylpentyl glucosinolate (HMDB0038420)

MOL for HMDB0038420 (4-Methylpentyl glucosinolate)

3D MOL for HMDB0038420 (4-Methylpentyl glucosinolate)

3D SDF for HMDB0038420 (4-Methylpentyl glucosinolate)

3D-SDF for HMDB0038420 (4-Methylpentyl glucosinolate)

PDB for HMDB0038420 (4-Methylpentyl glucosinolate)

3D PDB for HMDB0038420 (4-Methylpentyl glucosinolate)

SMILES for HMDB0038420 (4-Methylpentyl glucosinolate)

INCHI for HMDB0038420 (4-Methylpentyl glucosinolate)

Structure for HMDB0038420 (4-Methylpentyl glucosinolate)

3D Structure for HMDB0038420 (4-Methylpentyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra