NP-MRD: Showing NP-Card for onionin A (NP0035447)

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Record Information

Version

1.0

Created at

2021-06-20 18:53:25 UTC

Updated at

2021-06-30 00:06:25 UTC

NP-MRD ID

NP0035447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

onionin A

Provided By

JEOL Database JEOL Logo

Description

onionin A is found in Allium cepa. It was first documented in 2010 (El-Aasr, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120533D          

 29 29  0  0  0  0            999 V2000
   -2.0568   -2.2135    4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.1365    3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -0.2249    2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.0601    2.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8542    1.3246    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0816    1.4331    3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4924    0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6412    2.8954    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.1758   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0289    0.8604   -1.7841 S   0  3  1  0  0  3  0  0  0  0  0  0
    0.2605    2.3249   -2.5332 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.9312   -0.2526    0.2428 S   0  3  1  0  0  3  0  0  0  0  0  0
   -1.1939   -1.6428   -0.2908 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.5145   -3.1925    4.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -2.2069    3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0993    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -1.1113    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.4824    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.8385    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    2.1057    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.4388    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    0.7216    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    1.2298    4.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.7659    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.0074   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    3.6631    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    3.1033    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.0010   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.3692   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  4 12  1  0  0  0  0
  7  8  1  0  0  0  0
 12  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
 12 13  1  6  0  0  0
  7  5  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  6  0  0  0
  7 24  1  1  0  0  0
  5 20  1  1  0  0  0
  4 19  1  1  0  0  0
  9 28  1  6  0  0  0
  3 18  1  0  0  0  0
  2 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  CHG  4  10   1  11  -1  12   1  13  -1
M  END

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0568   -2.2135    4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.1365    3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -0.2249    2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.0601    2.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8542    1.3246    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0816    1.4331    3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4924    0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6412    2.8954    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.1758   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0289    0.8604   -1.7841 S   0  0  0  0  0  3  0  0  0  0  0  0
    0.2605    2.3249   -2.5332 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9312   -0.2526    0.2428 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1939   -1.6428   -0.2908 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5145   -3.1925    4.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -2.2069    3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0993    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -1.1113    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.4824    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.8385    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    2.1057    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.4388    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    0.7216    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    1.2298    4.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.7659    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.0074   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    3.6631    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    3.1033    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.0010   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.3692   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  5  4  1  0
  5  6  1  0
  4 12  1  0
  7  8  1  0
 12  9  1  0
  9 10  1  0
  9  7  1  0
 12 13  1  6
  7  5  1  0
  2  1  1  0
  4  3  1  0
 10 11  1  0
 10 29  1  6
  7 24  1  1
  5 20  1  1
  4 19  1  1
  9 28  1  6
  3 18  1  0
  2 17  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  CHG  4  10   1  11  -1  12   1  13  -1
M  END


  Mrv1652306202120533D          

 29 29  0  0  0  0            999 V2000
   -2.0568   -2.2135    4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.1365    3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -0.2249    2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.0601    2.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8542    1.3246    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0816    1.4331    3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4924    0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6412    2.8954    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.1758   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0289    0.8604   -1.7841 S   0  3  1  0  0  3  0  0  0  0  0  0
    0.2605    2.3249   -2.5332 O   0  5  0  0  0  1  0  0  0  0  0  0
   -1.9312   -0.2526    0.2428 S   0  3  1  0  0  3  0  0  0  0  0  0
   -1.1939   -1.6428   -0.2908 O   0  5  0  0  0  1  0  0  0  0  0  0
   -2.5145   -3.1925    4.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -2.2069    3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0993    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5511    0.4824    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.8385    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    2.1057    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.4388    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    0.7216    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8627    0.7659    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.0074   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    3.6631    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    3.1033    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.0010   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.3692   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  4 12  1  0  0  0  0
  7  8  1  0  0  0  0
 12  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
 12 13  1  6  0  0  0
  7  5  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  6  0  0  0
  7 24  1  1  0  0  0
  5 20  1  1  0  0  0
  4 19  1  1  0  0  0
  9 28  1  6  0  0  0
  3 18  1  0  0  0  0
  2 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  CHG  4  10   1  11  -1  12   1  13  -1
M  END
> <DATABASE_ID>
NP0035447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][S+]([O-])[C@@]1([H])[S@@+]([O-])[C@]([H])(C(\[H])=C(\[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4-9,12H,1-3H3/b5-4-/t6-,7-,8+,9-,13-/m0/s1

> <INCHI_KEY>
TZTFDYSQXCBZQN-RSKAEFCYSA-N

> <FORMULA>
C9H16O2S2

> <MOLECULAR_WEIGHT>
220.35

> <EXACT_MASS>
220.059172103

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.652887090528356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1S,2R,3S,4S,5R)-3,4-dimethyl-1-oxido-5-[(1Z)-prop-1-en-1-yl]thiolan-1-ium-2-yl]-lambda3-sulfanylidene}oxo

> <ALOGPS_LOGP>
0.49

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
58.2726

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3S,4S,5R)-3,4-dimethyl-1-oxido-5-[(1Z)-prop-1-en-1-yl]thiolan-1-ium-2-yl]-lambda3-sulfanylideneoxo

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0568   -2.2135    4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.1365    3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -0.2249    2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.0601    2.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8542    1.3246    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0816    1.4331    3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4924    0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6412    2.8954    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.1758   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0289    0.8604   -1.7841 S   0  0  0  0  0  3  0  0  0  0  0  0
    0.2605    2.3249   -2.5332 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9312   -0.2526    0.2428 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1939   -1.6428   -0.2908 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5145   -3.1925    4.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -2.2069    3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0993    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -1.1113    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.4824    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.8385    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    2.1057    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.4388    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    0.7216    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    1.2298    4.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.7659    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.0074   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    3.6631    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    3.1033    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.0010   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.3692   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  5  4  1  0
  5  6  1  0
  4 12  1  0
  7  8  1  0
 12  9  1  0
  9 10  1  0
  9  7  1  0
 12 13  1  6
  7  5  1  0
  2  1  1  0
  4  3  1  0
 10 11  1  0
 10 29  1  6
  7 24  1  1
  5 20  1  1
  4 19  1  1
  9 28  1  6
  3 18  1  0
  2 17  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  CHG  4  10   1  11  -1  12   1  13  -1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.057  -2.213   4.303  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.975  -1.137   3.821  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.747  -0.225   2.861  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.503  -0.060   2.028  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.854   1.325   2.182  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.082   1.433   3.497  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.039   1.492   0.936  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.641   2.895   0.841  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.886   1.176  -0.245  0.00  0.00           C+0
HETATM   10  S   UNK     0       0.029   0.860  -1.784  0.00  0.00           S+1
HETATM   11  O   UNK     0       0.261   2.325  -2.533  0.00  0.00           O-1
HETATM   12  S   UNK     0      -1.931  -0.253   0.243  0.00  0.00           S+1
HETATM   13  O   UNK     0      -1.194  -1.643  -0.291  0.00  0.00           O-1
HETATM   14  H   UNK     0      -2.515  -3.192   4.131  0.00  0.00           H+0
HETATM   15  H   UNK     0      -1.081  -2.207   3.815  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.892  -2.099   5.380  0.00  0.00           H+0
HETATM   17  H   UNK     0      -3.943  -1.111   4.322  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.551   0.482   2.656  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.762  -0.839   2.232  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.628   2.106   2.176  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.327   2.439   3.635  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.750   0.722   3.529  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.732   1.230   4.354  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.863   0.766   0.979  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.251   3.007  -0.060  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.140   3.663   0.820  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.297   3.103   1.692  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.582   2.001  -0.434  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.976   0.369  -2.546  0.00  0.00           H+0
CONECT    1    2   14   15   16                                             
CONECT    2    3    1   17                                                  
CONECT    3    2    4   18                                                  
CONECT    4    5   12    3   19                                             
CONECT    5    4    6    7   20                                             
CONECT    6    5   21   22   23                                             
CONECT    7    8    9    5   24                                             
CONECT    8    7   25   26   27                                             
CONECT    9   12   10    7   28                                             
CONECT   10    9   11   29                                                  
CONECT   11   10                                                            
CONECT   12    4    9   13                                                  
CONECT   13   12                                                            
CONECT   14    1                                                            
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    6                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    8                                                            
CONECT   26    8                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

RDKit          3D

29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0568   -2.2135    4.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -1.1365    3.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -0.2249    2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5034   -0.0601    2.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8542    1.3246    2.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0816    1.4331    3.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    1.4924    0.9363 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6412    2.8954    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    1.1758   -0.2452 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0289    0.8604   -1.7841 S   0  0  0  0  0  3  0  0  0  0  0  0
    0.2605    2.3249   -2.5332 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9312   -0.2526    0.2428 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1939   -1.6428   -0.2908 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.5145   -3.1925    4.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -2.2069    3.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -2.0993    5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -1.1113    4.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    0.4824    2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621   -0.8385    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    2.1057    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.4388    3.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7504    0.7216    3.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323    1.2298    4.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.7659    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    3.0074   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    3.6631    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969    3.1033    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.0010   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    0.3692   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  5  4  1  0
  5  6  1  0
  4 12  1  0
  7  8  1  0
 12  9  1  0
  9 10  1  0
  9  7  1  0
 12 13  1  6
  7  5  1  0
  2  1  1  0
  4  3  1  0
 10 11  1  0
 10 29  1  6
  7 24  1  1
  5 20  1  1
  4 19  1  1
  9 28  1  6
  3 18  1  0
  2 17  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
M  CHG  4  10   1  11  -1  12   1  13  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉H₁₆O₂S₂

Average Mass

220.3500 Da

Monoisotopic Mass

220.05917 Da

IUPAC Name

{[(1S,2R,3S,4S,5R)-3,4-dimethyl-1-oxido-5-[(1Z)-prop-1-en-1-yl]thiolan-1-ium-2-yl]-lambda3-sulfanylidene}oxo

Traditional Name

[(1S,2R,3S,4S,5R)-3,4-dimethyl-1-oxido-5-[(1Z)-prop-1-en-1-yl]thiolan-1-ium-2-yl]-lambda3-sulfanylideneoxo

CAS Registry Number

Not Available

SMILES

[H][S+]([O-])[C@@]1([H])[S@@+]([O-])[C@]([H])(C(\[H])=C(\[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C9H16O2S2/c1-4-5-8-6(2)7(3)9(12-10)13(8)11/h4-9,12H,1-3H3/b5-4-/t6-,7-,8+,9-,13-/m0/s1

InChI Key

TZTFDYSQXCBZQN-RSKAEFCYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium cepa	JEOL database	El-Aasr, M., et al, J. Nat. Prod. 73, 1306 (2010)

Chemical Taxonomy

Classification

Not classified

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
logP	0.49	ALOGPS
logS	-1.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	58.27 m³·mol⁻¹	ChemAxon
Polarizability	23.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

El-Aasr, M., et al. (2010). El-Aasr, M., et al, J. Nat. Prod. 73, 1306 (2010). J. Nat. Prod..

Showing NP-Card for onionin A (NP0035447)

MOL for NP0035447 (onionin A)

3D MOL for NP0035447 (onionin A)

3D SDF for NP0035447 (onionin A)

3D-SDF for NP0035447 (onionin A)

PDB for NP0035447 (onionin A)

3D PDB for NP0035447 (onionin A)

SMILES for NP0035447 (onionin A)

INCHI for NP0035447 (onionin A)

Structure for NP0035447 (onionin A)

3D Structure for NP0035447 (onionin A)