NP-MRD: Showing NP-Card for glucoibarin (NP0237224)

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Record Information

Version

2.0

Created at

2022-09-06 20:18:19 UTC

Updated at

2022-09-06 20:18:19 UTC

NP-MRD ID

NP0237224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

glucoibarin

Description

Glucoibarin belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoibarin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. glucoibarin is found in Arabidopsis thaliana. glucoibarin was first documented in 2012 (PMID: 22779710). Based on a literature review very few articles have been published on glucoibarin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222182D          

 29 29  0  0  1  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  3  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  5  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  0  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  2  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  2  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  1  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  2  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  1  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  1  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
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  CHG  2   2   1   3  -1
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    6.4503    2.0031   -3.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    0.8603   -2.3259 S   0  0  0  0  0  3  0  0  0  0  0  0
    7.3323    1.7221   -1.0135 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.0151    0.3826   -1.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -0.2597   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -0.6799   -2.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -1.6885   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -1.4300   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -2.5981    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -2.8634    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -1.7111    0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.6507    1.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.4758    1.4681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    2.0627    1.1951 S   0  0  0  0  0  6  0  0  0  0  0  0
    1.1224    2.3926    2.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    3.0437    1.3992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608    2.3192   -0.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.9355    0.2629 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114   -0.4483    0.8035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8156   -0.2929    2.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    0.2961    2.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4349   -0.7559    3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772   -0.1815    4.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    1.0161    2.0894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8576    2.4079    2.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    0.8649    0.6138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2187    0.8694    0.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279   -0.4987    0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2490   -0.6437   -1.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570    2.5981   -3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    1.3806   -4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    2.6149   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2651   -0.2667   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.3050   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    0.4451   -3.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8988   -1.1911   -3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.2553   -2.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -1.0445   -3.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -1.9315   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -2.6737   -2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292   -1.2593   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.4823   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -3.5243    0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.4416    1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -3.7809    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -3.1189   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706    3.3201   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    0.4160    0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3519    1.0391    3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.1576    4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -1.5973    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3989    0.8175    4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    0.6948    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    2.6890    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    1.6302    0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415    0.0277    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -1.3023    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -0.3500   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  1
  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 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
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 17  1  0
 14 15  2  0
 14 16  2  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 48  1  6
 21 49  1  1
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  1
 25 54  1  0
 26 55  1  6
 27 56  1  0
 28 57  1  1
 29 58  1  0
 17 47  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652309062222182D          

 29 29  0  0  1  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  3  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  5  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  0  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  2  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  2  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  1  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  2  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  1  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  1  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
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0237224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[S+]([O-])CCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=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)/t10-,12-,13+,14-,15+,28?/m1/s1

> <INCHI_KEY>
LQZALQLZOQQFGM-MMLSCURJSA-N

> <FORMULA>
C15H29NO10S3

> <MOLECULAR_WEIGHT>
479.57

> <EXACT_MASS>
479.09535966

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
47.77904037827375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.2591483326127118

> <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>
183.17999999999998

> <JCHEM_REFRACTIVITY>
107.42200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         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+1
HETATM    3  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O-1
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+0
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   19   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Value	Source
7-(Methylsulfinyl)heptyl glucosinolate	ChEBI
7-(Methylsulfinyl)heptyl glucosinolic acid	ChEBI
7-(Methylsulphinyl)heptyl glucosinolate	Generator
7-(Methylsulphinyl)heptyl glucosinolic acid	Generator

Chemical Formula

C₁₅H₂₉NO₁₀S₃

Average Mass

479.5700 Da

Monoisotopic Mass

479.09536 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[S+]([O-])CCCCCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=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)/t10-,12-,13+,14-,15+,28?/m1/s1

InChI Key

LQZALQLZOQQFGM-MMLSCURJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arabidopsis thaliana	LOTUS Database	35616633

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

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00007352

Chemspider ID

58827427

KEGG Compound ID

Not Available

BioCyc ID

CPDQT-295

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124079390

PDB ID

Not Available

ChEBI ID

132553

Good Scents ID

Not Available

References

General References

Agneta R, Rivelli AR, Ventrella E, Lelario F, Sarli G, Bufo SA: Investigation of glucosinolate profile and qualitative aspects in sprouts and roots of horseradish (Armoracia rusticana) using LC-ESI-hybrid linear ion trap with Fourier transform ion cyclotron resonance mass spectrometry and infrared multiphoton dissociation. J Agric Food Chem. 2012 Aug 1;60(30):7474-82. doi: 10.1021/jf301294h. Epub 2012 Jul 18. [PubMed:22779710 ]
LOTUS database [Link]

Showing NP-Card for glucoibarin (NP0237224)

MOL for NP0237224 (glucoibarin)

3D MOL for NP0237224 (glucoibarin)

3D SDF for NP0237224 (glucoibarin)

3D-SDF for NP0237224 (glucoibarin)

PDB for NP0237224 (glucoibarin)

3D PDB for NP0237224 (glucoibarin)

SMILES for NP0237224 (glucoibarin)

INCHI for NP0237224 (glucoibarin)

Structure for NP0237224 (glucoibarin)

3D Structure for NP0237224 (glucoibarin)