NP-MRD: Showing NP-Card for {[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid (NP0326949)

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Record Information

Version

2.0

Created at

2022-09-12 09:02:41 UTC

Updated at

2022-09-12 09:02:41 UTC

NP-MRD ID

NP0326949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid

Description

CHEBI:182639 Belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. {[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid is found in Arabidopsis thaliana, Brassica juncea and Brassica napus. Based on a literature review very few articles have been published on CHEBI:182639.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211022D          

 31 33  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    3.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    4.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    5.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    5.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
  3 31  2  0  0  0  0
  7 31  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -2.4458   -3.4609    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.0563    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561   -1.4502    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -2.2163   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7104   -1.6164   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8067   -0.2480   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8565    0.5411    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7116    1.8615    0.2153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    2.1030    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    0.8915    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    0.6926    1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695    0.4152    0.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6320    0.4277   -0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501    0.6957   -1.0760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    2.0710   -2.0975 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.5621    1.8450   -3.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    2.2724   -2.8099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.3816   -1.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.0506    1.7799 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -0.2319    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4297   -0.5393    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -0.9073    0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6693   -1.2063    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221   -1.5875    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019    0.0732   -0.8142 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9922   -0.6482   -1.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    1.0496   -1.1355 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2042    2.3395   -1.1390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605    1.0711   -0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6036    2.0601    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -0.0679    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -3.8080    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -3.8078    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -3.9262    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191   -3.3119   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4717   -2.2310   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    0.2351   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4174    2.5711   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    3.0994    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -0.1179    2.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4340    1.6210    2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    4.1864   -1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -1.0071   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -1.8857   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -0.2226    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -1.9199    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -2.5558    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    0.5853   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4670   -1.5016   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    0.9221   -2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    2.2992   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.3039   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    1.8660    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 31  2  0
 31 10  1  0
 10 11  1  0
 11 12  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
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 18  1  0
 15 16  2  0
 15 17  2  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  7 31  1  0
 29 20  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 11 40  1  0
 11 41  1  0
 20 43  1  6
 22 44  1  6
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  1
 26 49  1  0
 27 50  1  6
 28 51  1  0
 29 52  1  6
 30 53  1  0
 18 42  1  0
  9 39  1  0
  8 38  1  0
  6 37  1  0
  5 36  1  0
  4 35  1  0
M  END


  Mrv1652309122211022D          

 31 33  0  0  0  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    1.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411    1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    2.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114    2.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    3.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    4.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    5.7877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711    5.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 10 31  1  0  0  0  0
  3 31  2  0  0  0  0
  7 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(CC(SC3OC(CO)C(O)C(O)C3O)=NOS(O)(=O)=O)=CNC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)

> <INCHI_KEY>
IIAGSABLXRZUSE-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O10S2

> <MOLECULAR_WEIGHT>
478.49

> <EXACT_MASS>
478.071587264

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.383790547813426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid

> <JCHEM_LOGP>
-2.253651110040191

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.446550790312209

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.562480327532678

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3666320891423397

> <JCHEM_POLAR_SURFACE_AREA>
191.12999999999997

> <JCHEM_REFRACTIVITY>
107.69669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[2-(4-methoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.340   3.801   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.310   2.656   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -1.197   2.976   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.673   4.441   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      -0.208   4.917   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.137   3.965   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.148   5.906   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       0.864   5.265   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       1.895   6.410   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.419   7.874   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.449   9.019   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.973  10.483   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.467  10.804   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.956   8.699   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.986   9.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.432   7.234   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.938   6.914   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.401   6.090   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.877   4.625   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19   12   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   10    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂N₂O₁₀S₂

Average Mass

478.4900 Da

Monoisotopic Mass

478.07159 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2C(CC(SC3OC(CO)C(O)C(O)C3O)=NOS(O)(=O)=O)=CNC2=CC=C1

InChI Identifier

InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)

InChI Key

IIAGSABLXRZUSE-UHFFFAOYSA-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
Brassica juncea	LOTUS Database	35616633
Brassica napus	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
3-alkylindole
Indole
Indole or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Oxane
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Monothioacetal
Organic sulfuric acid or derivatives
Secondary alcohol
Sulfenyl compound
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Azacycle
Organic nitrogen compound
Primary alcohol
Organic oxide
Organonitrogen compound
Organosulfur compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

Not Available

Chemspider ID

520588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

598860

PDB ID

Not Available

ChEBI ID

182639

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid (NP0326949)

MOL for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

3D MOL for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

3D SDF for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

3D-SDF for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

PDB for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

3D PDB for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

SMILES for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

INCHI for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

Structure for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)

3D Structure for NP0326949 ({[2-(4-methoxy-1h-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid)