Hmdb loader

Showing metabocard for 3-butenylglucosinolate (HMDB0304115)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:18:24 UTC
Update Date2021-09-24 07:18:24 UTC
HMDB IDHMDB0304115
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-butenylglucosinolate
Description(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate 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 (1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304115 (3-butenylglucosinolate)


  Mrv1533005141521392D          

 23 23  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  1  11  -1
M  END
Download

3D MOL for HMDB0304115 (3-butenylglucosinolate)

HMDB0304115
     RDKit          3D
3-butenylglucosinolate
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.8294    2.3669   -3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.1874   -2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.9862   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    0.5409   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.5178    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.5907    1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    0.6863    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -0.7167   -0.2114 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5798   -0.2994   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -1.3268    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -1.8535   -0.9619 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1363    0.3286    2.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.2269    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -1.5212    1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -1.8989    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -1.3942   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.7812   -1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.4954    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -1.4838    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.1810    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    0.8249    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    0.0406    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    1.3761    2.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    3.3283   -4.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.6963   -4.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    0.9378   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    2.6026   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    2.4116   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.0467   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    0.1675   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.4090    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -3.0341    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -1.8963   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.3006   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.6960   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.2615    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -2.3019    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -0.1103    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    1.7302    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.5867    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.6835    3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  CHG  1  11  -1
M  END
Download

3D SDF for HMDB0304115 (3-butenylglucosinolate)


  Mrv1533005141521392D          

 23 23  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <DATABASE_ID>
HMDB0304115

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(SC(CCC=C)=NOS([O-])(=O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1

> <INCHI_KEY>
PLYQBXHVYUJNQB-UHFFFAOYSA-M

> <FORMULA>
C11H18NO9S2

> <MOLECULAR_WEIGHT>
372.38

> <EXACT_MASS>
372.042847092

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67796647599023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-2.726548335233849

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.44764244534068

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5510889028244446

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3338563851087629

> <JCHEM_POLAR_SURFACE_AREA>
168.93999999999997

> <JCHEM_REFRACTIVITY>
78.17640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304115 (3-butenylglucosinolate)

HMDB0304115
     RDKit          3D
3-butenylglucosinolate
 41 41  0  0  0  0  0  0  0  0999 V2000
    0.8294    2.3669   -3.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    2.1874   -2.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.9862   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    0.5409   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    0.5178    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    0.5907    1.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598    0.6863    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -0.7167   -0.2114 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.5798   -0.2994   -1.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -1.3268    1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -1.8535   -0.9619 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1363    0.3286    2.1016 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437   -0.2269    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -1.5212    1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551   -1.8989    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989   -1.3942   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -1.7812   -1.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.4954    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029   -1.4838    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934   -0.1810    1.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339    0.8249    0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    0.0406    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    1.3761    2.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    3.3283   -4.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.6963   -4.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    0.9378   -2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    2.6026   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    2.4116   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -0.0467   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    0.1675   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.4090    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6519   -3.0341    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -1.8963   -1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.3006   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.6960   -2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -2.2615    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -2.3019    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -0.1103    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834    1.7302    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -0.5867    3.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.6835    3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 13  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
M  CHG  1  11  -1
M  END
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PDB for HMDB0304115 (3-butenylglucosinolate)

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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.667   6.160   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.897   4.826   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.437   7.494   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   5.390   0.000  0.00  0.00           O-1
HETATM   12  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   13                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END
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3D PDB for HMDB0304115 (3-butenylglucosinolate)

COMPND    HMDB0304115
HETATM    1  C1  UNL     1       0.829   2.367  -3.529  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.230   2.187  -2.348  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.677   1.986  -1.028  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.947   0.541  -0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.344   0.518   0.836  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.566   0.591   1.082  1.00  0.00           N  
HETATM    7  O1  UNL     1       4.560   0.686   0.192  1.00  0.00           O  
HETATM    8  S1  UNL     1       5.481  -0.717  -0.211  1.00  0.00           S  
HETATM    9  O2  UNL     1       6.580  -0.299  -1.116  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.948  -1.327   1.075  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.457  -1.853  -0.962  1.00  0.00           O1-
HETATM   12  S2  UNL     1       1.136   0.329   2.102  1.00  0.00           S  
HETATM   13  C6  UNL     1      -0.444  -0.227   1.493  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.480  -1.521   1.017  1.00  0.00           O  
HETATM   15  C7  UNL     1      -1.655  -1.899   0.457  1.00  0.00           C  
HETATM   16  C8  UNL     1      -1.699  -1.394  -0.978  1.00  0.00           C  
HETATM   17  O6  UNL     1      -2.894  -1.781  -1.623  1.00  0.00           O  
HETATM   18  C9  UNL     1      -2.918  -1.495   1.143  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.003  -1.484   0.254  1.00  0.00           O  
HETATM   20  C10 UNL     1      -2.893  -0.181   1.841  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.034   0.825   0.879  1.00  0.00           O  
HETATM   22  C11 UNL     1      -1.534   0.041   2.493  1.00  0.00           C  
HETATM   23  O9  UNL     1      -1.482   1.376   2.916  1.00  0.00           O  
HETATM   24  H1  UNL     1       1.023   3.328  -4.072  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.251   1.696  -4.185  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.532   0.938  -2.371  1.00  0.00           H  
HETATM   27  H4  UNL     1       2.608   2.603  -0.852  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.935   2.412  -0.273  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.058  -0.047  -0.799  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.759   0.167  -1.276  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.667   0.409   0.573  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.652  -3.034   0.350  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.889  -1.896  -1.586  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.594  -0.301  -1.062  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.763  -1.696  -2.615  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.197  -2.261   1.927  1.00  0.00           H  
HETATM   37  H14 UNL     1      -4.560  -2.302   0.353  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.687  -0.110   2.584  1.00  0.00           H  
HETATM   39  H16 UNL     1      -3.083   1.730   1.258  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.483  -0.587   3.387  1.00  0.00           H  
HETATM   41  H18 UNL     1      -2.310   1.683   3.320  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   12   13
CONECT   13   14   22   31
CONECT   14   15
CONECT   15   16   18   32
CONECT   16   17   33   34
CONECT   17   35
CONECT   18   19   20   36
CONECT   19   37
CONECT   20   21   22   38
CONECT   21   39
CONECT   22   23   40
CONECT   23   41
END
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SMILES for HMDB0304115 (3-butenylglucosinolate)

OCC1OC(SC(CCC=C)=NOS([O-])(=O)=O)C(O)C(O)C1O
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INCHI for HMDB0304115 (3-butenylglucosinolate)

InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfuric acidGenerator
(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene)amino sulphateGenerator
(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}pent-4-en-1-ylidene)amino sulphuric acidGenerator
3-Butenylglucosinolic acidGenerator
Chemical FormulaC11H18NO9S2
Average Molecular Weight372.38
Monoisotopic Molecular Weight372.042847092
IUPAC Name(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate
Traditional Name(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino sulfate
CAS Registry NumberNot Available
SMILES
OCC1OC(SC(CCC=C)=NOS([O-])(=O)=O)C(O)C(O)C1O
InChI Identifier
InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1
InChI KeyPLYQBXHVYUJNQB-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
  • Sulfenyl compound
  • Oxacycle
  • Polyol
  • Organoheterocyclic compound
  • Alcohol
  • Primary alcohol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • 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-0.76ALOGPS
logP-2.7ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-3.6ChemAxon
pKa (Strongest Basic)-0.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area168.94 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity78.18 m³·mol⁻¹ChemAxon
Polarizability33.68 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]+181.21432859911
AllCCS[M+H-H2O]+178.59332859911
AllCCS[M+Na]+184.31832859911
AllCCS[M+NH4]+183.62832859911
AllCCS[M-H]-172.26132859911
AllCCS[M+Na-2H]-172.51932859911
AllCCS[M+HCOO]-172.92832859911
DeepCCS[M+H]+175.6530932474
DeepCCS[M-H]-173.29230932474
DeepCCS[M-2H]-207.20530932474
DeepCCS[M+Na]+182.62230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-butenylglucosinolate 10V, Negative-QTOFsplash10-056r-1291000000-19b740198d59179fba482019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-butenylglucosinolate 20V, Negative-QTOFsplash10-0059-9810000000-d6750886cfe931d6fc962019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-butenylglucosinolate 40V, Negative-QTOFsplash10-01x3-4900000000-02979cad2066251302802019-02-23Wishart 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 IDFDB030408
KNApSAcK IDNot Available
Chemspider ID3677877
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4479904
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