Hmdb loader

Showing metabocard for 7-methylsulfinylheptyl glucosinolate (HMDB0304241)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:17:37 UTC
Update Date2021-09-24 08:17:38 UTC
HMDB IDHMDB0304241
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-methylsulfinylheptyl glucosinolate
Description2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on 2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)


  Mrv1533005141521412D          

 29 29  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  1  17  -1
M  END
Download

3D MOL for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)

HMDB0304241
     RDKit          3D
7-methylsulfinylheptyl glucosinolate
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.6552    2.3986    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.1321    0.7198 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.1394    2.6995   -0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.4442    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -0.4739   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -1.8849    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -2.3437    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -2.3170   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.1093   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.0311   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.4327   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -1.6056   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -2.1321   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -3.8221   -0.1375 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2389   -4.1229    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -4.3482    0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -4.6069   -1.5665 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9893    0.8511    0.3613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2187    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.0539   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    0.8968   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    0.3803   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -0.0610    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    2.2278    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815    2.8663   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    2.1173    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.7427    1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    1.1164    2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    1.8328    2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577    2.7293   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516    3.2036    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    1.5088    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.3485    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    0.1903    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.0383   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -0.3213   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1918    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -2.4979   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -3.4372    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.8592    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -2.9272   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -3.0668   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -1.4463   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.6410   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.7075   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.5598   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.7587    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.0970   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038    1.2471   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -0.4718   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    0.1376    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    2.8635   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    3.7221    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    3.1421    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828    2.4325    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    0.5327    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    2.6560    1.9817 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  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 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
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  CHG  1  17  -1
M  END
Download

3D SDF for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)


  Mrv1533005141521412D          

 29 29  0  0  0  0            999 V2000
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4480   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2730    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 28  1  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
HMDB0304241

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)CCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/p-1

> <INCHI_KEY>
LQZALQLZOQQFGM-UHFFFAOYSA-M

> <FORMULA>
C15H28NO10S3

> <MOLECULAR_WEIGHT>
478.57

> <EXACT_MASS>
478.088083208

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.465914751090196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-3.2591483326127118

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447675813619394

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.49950960717639

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3704640523967194

> <JCHEM_POLAR_SURFACE_AREA>
186.01

> <JCHEM_REFRACTIVITY>
106.30030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)

HMDB0304241
     RDKit          3D
7-methylsulfinylheptyl glucosinolate
 57 57  0  0  0  0  0  0  0  0999 V2000
    6.6552    2.3986    0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    2.1321    0.7198 S   0  0  0  0  0  4  0  0  0  0  0  0
    4.1394    2.6995   -0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838    0.4442    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -0.4739   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010   -1.8849    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -2.3437    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -2.3170   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063   -1.1093   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.0311   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.4327   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -1.6056   -0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -2.1321   -0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -3.8221   -0.1375 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.2389   -4.1229    0.2633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -4.3482    0.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -4.6069   -1.5665 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9893    0.8511    0.3613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5877    0.2187    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -0.0539   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619    0.8968   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830    0.3803   -0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -0.0610    0.2172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875    2.2278    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3815    2.8663   -0.3716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364    2.1173    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4130    1.7427    1.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    1.1164    2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    1.8328    2.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577    2.7293   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516    3.2036    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    1.5088    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.3485    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    0.1903    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6127   -0.0383   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -0.3213   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.1918    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -2.4979   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -3.4372    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.8592    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238   -2.9272   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -3.0668   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -1.4463   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -0.6410   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735    0.7075   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    0.5598   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.7587    1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    1.0970   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038    1.2471   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4544   -0.4718   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1837    0.1376    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3606    2.8635   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4473    3.7221    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9688    3.1421    1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0828    2.4325    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556    0.5327    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    2.6560    1.9817 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  2  3
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 19  1  0
  1 30  1  0
  1 31  1  0
  1 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
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
M  CHG  1  17  -1
M  END
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PDB for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      10.669  -1.540   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.339   0.000   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0      24.006   0.000   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0      23.236  -1.334   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      24.776   1.334   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.340  -0.770   0.000  0.00  0.00           O-1
HETATM   18  S   UNK     0      22.673  -2.310   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.674  -6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.673  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   19                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END
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3D PDB for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)

COMPND    HMDB0304241
HETATM    1  C1  UNL     1       6.655   2.399   0.521  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.897   2.132   0.720  1.00  0.00           S  
HETATM    3  O1  UNL     1       4.139   2.700  -0.467  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.484   0.444   1.080  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.944  -0.474  -0.035  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.601  -1.885   0.176  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.209  -2.344   0.212  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.362  -2.317  -0.987  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.006  -1.109  -1.721  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.246  -0.031  -1.056  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.084  -0.433  -0.527  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.525  -1.606  -0.710  1.00  0.00           N  
HETATM   13  O2  UNL     1      -1.700  -2.132  -0.301  1.00  0.00           O  
HETATM   14  S2  UNL     1      -1.836  -3.822  -0.138  1.00  0.00           S  
HETATM   15  O3  UNL     1      -3.239  -4.123   0.263  1.00  0.00           O  
HETATM   16  O4  UNL     1      -0.922  -4.348   0.936  1.00  0.00           O  
HETATM   17  O5  UNL     1      -1.410  -4.607  -1.566  1.00  0.00           O1-
HETATM   18  S3  UNL     1      -0.989   0.851   0.361  1.00  0.00           S  
HETATM   19  C10 UNL     1      -2.588   0.219   0.951  1.00  0.00           C  
HETATM   20  O6  UNL     1      -3.363  -0.054  -0.105  1.00  0.00           O  
HETATM   21  C11 UNL     1      -4.162   0.897  -0.639  1.00  0.00           C  
HETATM   22  C12 UNL     1      -5.583   0.380  -0.922  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.210  -0.061   0.217  1.00  0.00           O  
HETATM   24  C13 UNL     1      -4.188   2.228   0.033  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.382   2.866  -0.372  1.00  0.00           O  
HETATM   26  C14 UNL     1      -4.136   2.117   1.533  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.413   1.743   1.964  1.00  0.00           O  
HETATM   28  C15 UNL     1      -3.127   1.116   2.010  1.00  0.00           C  
HETATM   29  O10 UNL     1      -2.057   1.833   2.554  1.00  0.00           O  
HETATM   30  H1  UNL     1       6.858   2.729  -0.525  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.952   3.204   1.236  1.00  0.00           H  
HETATM   32  H3  UNL     1       7.257   1.509   0.795  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.406   0.349   1.204  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.036   0.190   2.032  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.613  -0.038  -0.987  1.00  0.00           H  
HETATM   36  H7  UNL     1       6.077  -0.321  -0.049  1.00  0.00           H  
HETATM   37  H8  UNL     1       5.109  -2.192   1.155  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.221  -2.498  -0.566  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.206  -3.437   0.565  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.608  -1.859   1.038  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.424  -2.927  -0.696  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.842  -3.067  -1.726  1.00  0.00           H  
HETATM   43  H14 UNL     1       1.312  -1.446  -2.594  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.849  -0.641  -2.300  1.00  0.00           H  
HETATM   45  H16 UNL     1       0.974   0.708  -1.896  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.841   0.560  -0.379  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.339  -0.759   1.466  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.762   1.097  -1.684  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.104   1.247  -1.400  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.454  -0.472  -1.621  1.00  0.00           H  
HETATM   51  H22 UNL     1      -7.184   0.138   0.118  1.00  0.00           H  
HETATM   52  H23 UNL     1      -3.361   2.863  -0.338  1.00  0.00           H  
HETATM   53  H24 UNL     1      -5.447   3.722   0.128  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.969   3.142   1.928  1.00  0.00           H  
HETATM   55  H26 UNL     1      -6.083   2.432   1.798  1.00  0.00           H  
HETATM   56  H27 UNL     1      -3.556   0.533   2.855  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.956   2.656   1.982  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   12   18
CONECT   12   13
CONECT   13   14
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   18   19
CONECT   19   20   28   47
CONECT   20   21
CONECT   21   22   24   48
CONECT   22   23   49   50
CONECT   23   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   28   54
CONECT   27   55
CONECT   28   29   56
CONECT   29   57
END
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SMILES for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)

CS(=O)CCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
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INCHI for HMDB0304241 (7-methylsulfinylheptyl glucosinolate)

InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Hydroxymethyl)-6-({8-methanesulphinyl-1-[(sulphonatooxy)imino]octyl}sulphanyl)oxane-3,4,5-triolGenerator
7-Methylsulfinylheptyl glucosinolic acidGenerator
7-Methylsulphinylheptyl glucosinolateGenerator
7-Methylsulphinylheptyl glucosinolic acidGenerator
Chemical FormulaC15H28NO10S3
Average Molecular Weight478.57
Monoisotopic Molecular Weight478.088083208
IUPAC Name2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol
Traditional Name2-(hydroxymethyl)-6-({8-methanesulfinyl-1-[(sulfonatooxy)imino]octyl}sulfanyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CS(=O)CCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O
InChI Identifier
InChI=1S/C15H29NO10S3/c1-28(21)8-6-4-2-3-5-7-11(16-26-29(22,23)24)27-15-14(20)13(19)12(18)10(9-17)25-15/h10,12-15,17-20H,2-9H2,1H3,(H,22,23,24)/p-1
InChI KeyLQZALQLZOQQFGM-UHFFFAOYSA-M
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAlkylglucosinolates
Alternative Parents
Substituents
  • Alkylglucosinolate
  • Glycosyl compound
  • S-glycosyl compound
  • Oxane
  • Monothioacetal
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Sulfoxide
  • Polyol
  • Oxacycle
  • Organoheterocyclic compound
  • Sulfinyl compound
  • Sulfenyl compound
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.07ALOGPS
logP-3.3ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-0.37ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area186.01 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity106.3 m³·mol⁻¹ChemAxon
Polarizability47.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+203.07432859911
AllCCS[M+H-H2O]+201.36432859911
AllCCS[M+Na]+205.0732859911
AllCCS[M+NH4]+204.62932859911
AllCCS[M-H]-195.4832859911
AllCCS[M+Na-2H]-196.20632859911
AllCCS[M+HCOO]-197.15132859911
DeepCCS[M+H]+204.91130932474
DeepCCS[M-H]-201.54830932474
DeepCCS[M-2H]-236.4330932474
DeepCCS[M+Na]+212.72130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-methylsulfinylheptyl glucosinolate 10V, Negative-QTOFsplash10-03di-6039100000-773ae93198b09c4508dd2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-methylsulfinylheptyl glucosinolate 20V, Negative-QTOFsplash10-03di-9110000000-eaed61412a482c5cc2272019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-methylsulfinylheptyl glucosinolate 40V, Negative-QTOFsplash10-03di-9510000000-7dee8943e102f6ff36e02019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030624
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74960761
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available