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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:37:20 UTC

Update Date

2021-09-23 03:37:20 UTC

HMDB ID

HMDB0301915

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-Methylsulfinyloctyl glucosinolate

Description

8-methylsulfinyloctyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 8-methylsulfinyloctyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 8-methylsulfinyloctyl glucosinolate can be found in a number of food items such as opium poppy, chinese chives, agave, and sparkleberry, which makes 8-methylsulfinyloctyl glucosinolate a potential biomarker for the consumption of these food products.

Structure

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

 
  Mrv0541 02241220472D          
 
 30 30  0  0  1  0            999 V2000
   14.6610  -10.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9788  -10.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3430  -10.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6506   -9.1663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9788  -11.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3395  -11.2023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0218  -10.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6574   -8.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6574  -11.5970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2933  -11.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0183  -11.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3361   -7.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9096   -7.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506  -12.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077  -11.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0148   -7.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1617   -8.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7558   -8.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069   -7.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3929   -7.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1013   -8.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -8.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111   -7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1999   -8.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4764   -7.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -8.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -7.8989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -8.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531   -7.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6  9  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

HMDB0301915
     RDKit          3D
8-Methylsulfinyloctyl glucosinolate
 61 61  0  0  0  0  0  0  0  0999 V2000
    6.6323    1.7327    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    1.1890    0.6389 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.7793    2.3927   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.0565   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    0.6572   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.4240   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    0.0861   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.4920   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.6839   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.2798    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.2228    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.7812   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -2.0114   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9649   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -4.3873   -0.2519 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8156   -5.0454   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -5.2935    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -4.1591    1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.2884   -0.9778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    1.4666   -0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1905    1.6836    0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    0.9514    1.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7220    0.1446    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.9821    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.1126    0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3589    0.0174    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    0.5595   -1.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5584   -0.4423   -2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.7655   -1.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7206    2.9488   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    1.0074    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    2.7084    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    1.8111    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -0.2186   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -0.8781    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    0.9577    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.5038   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -1.3826   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.7090   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.9804   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.7208   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    1.2914   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.9166   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.5506   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.0702    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.1378    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.5249    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.5520    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.1596    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -4.7828    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.1164   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.6904    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   -0.4026    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -0.5540    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    0.5645    4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.9279    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802    0.9033    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.8373   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689   -1.2668   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    1.8294   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    3.5472   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 18 50  1  0
 20 51  1  6
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
M  END

 
  Mrv0541 02241220472D          
 
 30 30  0  0  1  0            999 V2000
   14.6610  -10.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9788  -10.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3430  -10.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6506   -9.1663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9788  -11.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3395  -11.2023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0218  -10.0285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6574   -8.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6574  -11.5970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2933  -11.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0183  -11.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3361   -7.9787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9096   -7.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6506  -12.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077  -11.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0148   -7.5805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1617   -8.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7558   -8.1380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4069   -7.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3929   -7.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1013   -8.8201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244   -8.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6589   -8.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111   -7.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1999   -8.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4764   -7.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -8.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -7.8989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362   -8.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531   -7.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6  9  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301915

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/t11-,13-,14+,15-,16+,29?/m1/s1

> <INCHI_KEY>
GPMDJOOLATZDQL-AOUBEFMNSA-N

> <FORMULA>
C16H31NO10S3

> <MOLECULAR_WEIGHT>
493.613

> <EXACT_MASS>
493.111008287

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.2934510958124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-2.7823782938498587

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813619416

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.498866899842885

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24002060630381894

> <JCHEM_POLAR_SURFACE_AREA>
183.17999999999998

> <JCHEM_REFRACTIVITY>
112.02299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(9-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene)amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301915
     RDKit          3D
8-Methylsulfinyloctyl glucosinolate
 61 61  0  0  0  0  0  0  0  0999 V2000
    6.6323    1.7327    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    1.1890    0.6389 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.7793    2.3927   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.0565   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    0.6572   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.4240   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    0.0861   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.4920   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.6839   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.2798    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.2228    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.7812   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -2.0114   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9649   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -4.3873   -0.2519 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8156   -5.0454   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -5.2935    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -4.1591    1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.2884   -0.9778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    1.4666   -0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1905    1.6836    0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    0.9514    1.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7220    0.1446    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.9821    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.1126    0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3589    0.0174    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    0.5595   -1.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5584   -0.4423   -2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.7655   -1.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7206    2.9488   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    1.0074    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    2.7084    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    1.8111    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -0.2186   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -0.8781    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    0.9577    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.5038   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -1.3826   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.7090   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.9804   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.7208   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    1.2914   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.9166   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.5506   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.0702    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.1378    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.5249    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.5520    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.1596    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -4.7828    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.1164   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.6904    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   -0.4026    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -0.5540    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    0.5645    4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.9279    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802    0.9033    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.8373   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689   -1.2668   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    1.8294   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    3.5472   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 18 50  1  0
 20 51  1  6
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      27.367 -18.707   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.094 -19.444   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      28.640 -19.450   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      27.348 -17.110   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      26.094 -20.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.634 -20.911   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      29.907 -18.720   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      27.360 -15.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.360 -21.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.814 -21.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      29.901 -21.661   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      28.627 -14.894   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      25.965 -14.842   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      27.348 -23.121   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.534 -20.950   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      29.894 -14.150   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.569 -15.637   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      31.277 -15.191   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      23.160 -14.835   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      32.467 -13.840   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      30.056 -16.464   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      32.712 -16.089   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.763 -15.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.367 -14.809   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.040 -15.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.689 -14.768   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.349 -15.527   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0      15.020 -14.745   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      13.694 -15.496   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.032 -13.187   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    3   11    9                                                  
CONECT    7    3                                                            
CONECT    8    4   12   13                                                  
CONECT    9    5   14    6                                                  
CONECT   10    5   15                                                       
CONECT   11    6                                                            
CONECT   12    8   16                                                       
CONECT   13    8   17                                                       
CONECT   14    9                                                            
CONECT   15   10                                                            
CONECT   16   12   18                                                       
CONECT   17   13   19                                                       
CONECT   18   16   20   21   22                                             
CONECT   19   17   23                                                       
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   18                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

COMPND    HMDB0301915
HETATM    1  C1  UNL     1       6.632   1.733   2.129  1.00  0.00           C  
HETATM    2  S1  UNL     1       7.434   1.189   0.639  1.00  0.00           S  
HETATM    3  O1  UNL     1       7.779   2.393  -0.222  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.451   0.057  -0.314  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.119   0.657  -0.757  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.426  -0.424  -1.547  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.109   0.086  -2.040  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.219   0.492  -0.912  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.969  -0.684  -0.016  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.073  -0.280   1.116  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.245   0.223   0.631  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.006  -0.781  -0.133  1.00  0.00           C  
HETATM   13  N1  UNL     1      -0.660  -2.011  -0.210  1.00  0.00           N  
HETATM   14  O2  UNL     1      -1.327  -2.965  -0.899  1.00  0.00           O  
HETATM   15  S2  UNL     1      -1.949  -4.387  -0.252  1.00  0.00           S  
HETATM   16  O3  UNL     1      -2.816  -5.045  -1.310  1.00  0.00           O  
HETATM   17  O4  UNL     1      -0.785  -5.294   0.089  1.00  0.00           O  
HETATM   18  O5  UNL     1      -2.887  -4.159   1.095  1.00  0.00           O  
HETATM   19  S3  UNL     1      -2.493  -0.288  -0.978  1.00  0.00           S  
HETATM   20  C11 UNL     1      -2.866   1.467  -0.714  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.190   1.684   0.615  1.00  0.00           O  
HETATM   22  C12 UNL     1      -4.218   0.951   1.097  1.00  0.00           C  
HETATM   23  C13 UNL     1      -3.722   0.145   2.295  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.246   0.982   3.301  1.00  0.00           O  
HETATM   25  C14 UNL     1      -5.010   0.113   0.172  1.00  0.00           C  
HETATM   26  O8  UNL     1      -6.359   0.017   0.583  1.00  0.00           O  
HETATM   27  C15 UNL     1      -5.024   0.560  -1.259  1.00  0.00           C  
HETATM   28  O9  UNL     1      -4.558  -0.442  -2.112  1.00  0.00           O  
HETATM   29  C16 UNL     1      -4.135   1.765  -1.495  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.721   2.949  -1.099  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.846   1.007   2.454  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.108   2.708   1.962  1.00  0.00           H  
HETATM   33  H3  UNL     1       7.405   1.811   2.924  1.00  0.00           H  
HETATM   34  H4  UNL     1       7.006  -0.219  -1.225  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.211  -0.878   0.224  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.582   0.958   0.145  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.281   1.504  -1.427  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.333  -1.383  -0.986  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.087  -0.709  -2.431  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.217   0.980  -2.698  1.00  0.00           H  
HETATM   41  H11 UNL     1       2.658  -0.721  -2.672  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.695   1.291  -0.336  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.254   0.917  -1.294  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.552  -1.551  -0.551  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.954  -1.070   0.407  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.935  -1.138   1.819  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.617   0.525   1.673  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.835   0.552   1.542  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.183   1.160   0.024  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.663  -4.783   1.162  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.027   2.116  -1.044  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.949   1.690   1.554  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.601  -0.403   2.737  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.913  -0.554   2.031  1.00  0.00           H  
HETATM   55  H25 UNL     1      -3.311   0.564   4.194  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.632  -0.928   0.215  1.00  0.00           H  
HETATM   57  H27 UNL     1      -6.780   0.903   0.370  1.00  0.00           H  
HETATM   58  H28 UNL     1      -6.035   0.837  -1.622  1.00  0.00           H  
HETATM   59  H29 UNL     1      -5.069  -1.267  -1.933  1.00  0.00           H  
HETATM   60  H30 UNL     1      -3.826   1.829  -2.564  1.00  0.00           H  
HETATM   61  H31 UNL     1      -4.912   3.547  -1.889  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3    4
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   17   17
CONECT   15   18
CONECT   18   50
CONECT   19   20
CONECT   20   21   29   51
CONECT   21   22
CONECT   22   23   25   52
CONECT   23   24   53   54
CONECT   24   55
CONECT   25   26   27   56
CONECT   26   57
CONECT   27   28   29   58
CONECT   28   59
CONECT   29   30   60
CONECT   30   61
END

HMDB0301915
     RDKit          3D
8-Methylsulfinyloctyl glucosinolate
 61 61  0  0  0  0  0  0  0  0999 V2000
    6.6323    1.7327    2.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    1.1890    0.6389 S   0  0  0  0  0  4  0  0  0  0  0  0
    7.7793    2.3927   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4515    0.0565   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    0.6572   -0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.4240   -1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    0.0861   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.4920   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -0.6839   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729   -0.2798    1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450    0.2228    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -0.7812   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -2.0114   -0.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274   -2.9649   -0.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488   -4.3873   -0.2519 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.8156   -5.0454   -1.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7855   -5.2935    0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -4.1591    1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930   -0.2884   -0.9778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664    1.4666   -0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1905    1.6836    0.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2179    0.9514    1.0975 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7220    0.1446    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    0.9821    3.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    0.1126    0.1718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3589    0.0174    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    0.5595   -1.2586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5584   -0.4423   -2.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    1.7655   -1.4945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7206    2.9488   -1.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    1.0074    2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    2.7084    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4048    1.8111    2.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059   -0.2186   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112   -0.8781    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    0.9577    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.5038   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -1.3826   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.7090   -2.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    0.9804   -2.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.7208   -2.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    1.2914   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.9166   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.5506   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.0702    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.1378    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6168    0.5249    1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.5520    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829    1.1596    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -4.7828    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.1164   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486    1.6904    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   -0.4026    2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9127   -0.5540    2.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3110    0.5645    4.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -0.9279    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802    0.9033    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    0.8373   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689   -1.2668   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    1.8294   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9123    3.5472   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  2  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 18 50  1  0
 20 51  1  6
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  6
 26 57  1  0
 27 58  1  6
 28 59  1  0
 29 60  1  6
 30 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Methylsulfinyloctyl glucosinolate	Kegg
8-Methylsulfinyloctyl glucosinolic acid	Generator
8-Methylsulphinyloctyl glucosinolate	Generator
8-Methylsulphinyloctyl glucosinolic acid	Generator
{[(9-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene)amino]oxy}sulfonate	Generator
{[(9-methanesulphinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}nonylidene)amino]oxy}sulphonate	Generator
{[(9-methanesulphinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}nonylidene)amino]oxy}sulphonic acid	Generator

Chemical Formula

C₁₆H₃₁NO₁₀S₃

Average Molecular Weight

493.613

Monoisotopic Molecular Weight

493.111008287

IUPAC Name

{[(9-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene)amino]oxy}sulfonic acid

Traditional Name

[(9-methanesulfinyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene)amino]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CS(=O)CCCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS(O)(=O)=O

InChI Identifier

InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/t11-,13-,14+,15-,16+,29?/m1/s1

InChI Key

GPMDJOOLATZDQL-AOUBEFMNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Alkylglucosinolates

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glucosinolate (CHEBI:80998 )
Glucosinolates derived from methionine (C17271 )

Ontology

Not Available

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
logP	-0.49	ALOGPS
logP	-2.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.18 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.02 m³·mol⁻¹	ChemAxon
Polarizability	49.29 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
AllCCS	[M+H]+	207.817	32859911
AllCCS	[M+H-H2O]+	206.256	32859911
AllCCS	[M+Na]+	209.635	32859911
AllCCS	[M+NH4]+	209.233	32859911
AllCCS	[M-H]-	201.554	32859911
AllCCS	[M+Na-2H]-	202.751	32859911
AllCCS	[M+HCOO]-	204.214	32859911
DeepCCS	[M+H]+	215.898	30932474
DeepCCS	[M-H]-	213.502	30932474
DeepCCS	[M-2H]-	246.597	30932474
DeepCCS	[M+Na]+	222.962	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Methylsulfinyloctyl glucosinolate,5TMS,isomer #1	CS(=O)CCCCCCCCC(=NOS(=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	3458.0	Semi standard non polar	33892256
8-Methylsulfinyloctyl glucosinolate,5TMS,isomer #1	CS(=O)CCCCCCCCC(=NOS(=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	4797.2	Standard non polar	33892256
8-Methylsulfinyloctyl glucosinolate,5TMS,isomer #1	CS(=O)CCCCCCCCC(=NOS(=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	4562.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 10V, Positive-QTOF	splash10-004i-0704900000-d48c06612523b67e6288	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 20V, Positive-QTOF	splash10-03e9-0749000000-ce82c6255fad93de9d42	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 40V, Positive-QTOF	splash10-0bvi-9630100000-93db9aa0e423edf5a045	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 10V, Negative-QTOF	splash10-03e9-9126100000-c8b3cc5234dc645fb250	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 20V, Negative-QTOF	splash10-03di-9100000000-a2878678d864426eb092	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 40V, Negative-QTOF	splash10-03di-9510000000-51a0fedf0e48e8f881e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 10V, Positive-QTOF	splash10-0006-0000900000-d4d2452288cffef6be7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 20V, Positive-QTOF	splash10-0059-0102900000-5177b04c1205d3fe2801	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 40V, Positive-QTOF	splash10-000y-3295400000-9798d29d2b72fc526561	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 10V, Negative-QTOF	splash10-01ox-7000900000-b4589a2a301c51e07956	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 20V, Negative-QTOF	splash10-06rx-9004600000-7d20e6807105597a3266	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Methylsulfinyloctyl glucosinolate 40V, Negative-QTOF	splash10-08gl-9221000000-053ee2f9c52e2ca95108	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001610

KNApSAcK ID

Not Available

Chemspider ID

30791695

KEGG Compound ID

C17271

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46173880

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

Not Available

Showing metabocard for 8-Methylsulfinyloctyl glucosinolate (HMDB0301915)

MOL for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

3D MOL for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

3D SDF for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

3D-SDF for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

PDB for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

3D PDB for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

SMILES for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

INCHI for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

Structure for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

3D Structure for HMDB0301915 (8-Methylsulfinyloctyl glucosinolate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra