NP-MRD: Showing NP-Card for Hedathiosulfonic acid B (NP0024397)

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Record Information

Version

2.0

Created at

2021-06-19 16:47:21 UTC

Updated at

2021-06-29 23:48:43 UTC

NP-MRD ID

NP0024397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hedathiosulfonic acid B

Provided By

JEOL Database JEOL Logo

Description

Hedathiosulfonic acid B is found in Echinocardium cordatum. Hedathiosulfonic acid B was first documented in 2002 (Kita, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118473D          

 38 37  0  0  0  0            999 V2000
   -1.6725   -1.4266    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.8968    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.5745    0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4241    0.9679   -0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1132    0.4268   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.5206   -0.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9303    1.1005    0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    0.3642    0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1465    0.7143    1.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4046   -0.1091    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.1174    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.6908    3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8929   -0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    3.7267    1.6590 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.0637    3.7256    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    3.1032    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.8112    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -2.4965    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.5571   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    0.8963    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.1369    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0616   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.7286   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.6658   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.8219   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -0.5757   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7681   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.9460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.5507   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.7171    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.5818    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.7688    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.1699    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5952    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -1.5112    4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.7727    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.2775    3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    5.0266    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
  4  5  1  0  0  0  0
 11 10  2  0  0  0  0
  7 13  1  0  0  0  0
  6  4  1  0  0  0  0
 13 14  1  0  0  0  0
  9  8  1  0  0  0  0
 14 15  2  0  0  0  0
  4  3  1  0  0  0  0
 14 16  2  0  0  0  0
 11 34  1  0  0  0  0
 10 33  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  7 28  1  1  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  4 22  1  6  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 19  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 14 38  1  6  0  0  0
M  END

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.6725   -1.4266    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.8968    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.5745    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.9679   -0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1132    0.4268   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.5206   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.1005    0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    0.3642    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.7143    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.1091    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.1174    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.6908    3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8929   -0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    3.7267    1.6590 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.0637    3.7256    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    3.1032    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.8112    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -2.4965    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.5571   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    0.8963    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.1369    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0616   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.7286   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.6658   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.8219   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -0.5757   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7681   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.9460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.5507   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.7171    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.5818    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.7688    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.1699    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5952    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -1.5112    4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.7727    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.2775    3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    5.0266    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  8  7  1  0
  2  1  2  3
 10  9  1  0
 11 12  1  0
  7  6  1  0
  4  5  1  0
 11 10  2  0
  7 13  1  0
  6  4  1  0
 13 14  1  0
  9  8  1  0
 14 15  2  0
  4  3  1  0
 14 16  2  0
 11 34  1  0
 10 33  1  0
  9 31  1  0
  9 32  1  0
  8 29  1  0
  8 30  1  0
  7 28  1  1
  6 26  1  0
  6 27  1  0
  4 22  1  6
  3 20  1  0
  3 21  1  0
  2 19  1  0
  1 17  1  0
  1 18  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
 14 38  1  6
M  END


  Mrv1652306192118473D          

 38 37  0  0  0  0            999 V2000
   -1.6725   -1.4266    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.8968    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.5745    0.3436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4241    0.9679   -0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1132    0.4268   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.5206   -0.9219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9303    1.1005    0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    0.3642    0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1465    0.7143    1.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4046   -0.1091    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.1174    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.6908    3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8929   -0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    3.7267    1.6590 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.0637    3.7256    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    3.1032    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.8112    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -2.4965    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.5571   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    0.8963    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.1369    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0616   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.7286   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.6658   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.8219   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -0.5757   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7681   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.9460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.5507   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.7171    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.5818    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.7688    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.1699    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5952    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -1.5112    4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.7727    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.2775    3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    5.0266    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
  7  6  1  0  0  0  0
  4  5  1  0  0  0  0
 11 10  2  0  0  0  0
  7 13  1  0  0  0  0
  6  4  1  0  0  0  0
 13 14  1  0  0  0  0
  9  8  1  0  0  0  0
 14 15  2  0  0  0  0
  4  3  1  0  0  0  0
 14 16  2  0  0  0  0
 11 34  1  0  0  0  0
 10 33  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  7 28  1  1  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  4 22  1  6  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  2 19  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
 14 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0024397

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2S2/c1-4-6-7-9-12(15-16(13)14)10-11(3)8-5-2/h4-6,11-12,16H,2,7-10H2,1,3H3/b6-4-/t11-,12+/m0/s1

> <INCHI_KEY>
VRGIGWMLLBMQPQ-XEGQIGPUSA-N

> <FORMULA>
C12H22O2S2

> <MOLECULAR_WEIGHT>
262.43

> <EXACT_MASS>
262.106122296

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.686565899235067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,6R,9Z)-4-methyl-6-(sulfonylsulfanyl)undeca-1,9-diene

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.0817

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.372893266501134

> <JCHEM_PKA_STRONGEST_BASIC>
-9.023027538145536

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
74.4903

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6R,9Z)-4-methyl-6-(sulfonylsulfanyl)undeca-1,9-diene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.6725   -1.4266    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.8968    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.5745    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.9679   -0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1132    0.4268   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.5206   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.1005    0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    0.3642    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.7143    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.1091    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.1174    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.6908    3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8929   -0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    3.7267    1.6590 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.0637    3.7256    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    3.1032    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.8112    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -2.4965    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.5571   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    0.8963    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.1369    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0616   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.7286   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.6658   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.8219   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -0.5757   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7681   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.9460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.5507   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.7171    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.5818    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.7688    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.1699    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5952    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -1.5112    4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.7727    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.2775    3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    5.0266    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  8  7  1  0
  2  1  2  3
 10  9  1  0
 11 12  1  0
  7  6  1  0
  4  5  1  0
 11 10  2  0
  7 13  1  0
  6  4  1  0
 13 14  1  0
  9  8  1  0
 14 15  2  0
  4  3  1  0
 14 16  2  0
 11 34  1  0
 10 33  1  0
  9 31  1  0
  9 32  1  0
  8 29  1  0
  8 30  1  0
  7 28  1  1
  6 26  1  0
  6 27  1  0
  4 22  1  6
  3 20  1  0
  3 21  1  0
  2 19  1  0
  1 17  1  0
  1 18  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
 14 38  1  6
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.673  -1.427   1.766  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.208  -0.897   0.658  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.206   0.575   0.344  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.424   0.968  -0.931  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.113   0.427  -2.191  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.058   0.521  -0.922  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.930   1.101   0.213  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.286   0.364   0.252  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.147   0.714   1.472  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.405  -0.109   1.494  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.705  -1.117   2.328  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -1.691   3.411  0.00  0.00           C+0
HETATM   13  S   UNK     0       1.196   2.893  -0.065  0.00  0.00           S+0
HETATM   14  S   UNK     0       0.376   3.727   1.659  0.00  0.00           S+0
HETATM   15  O   UNK     0      -1.064   3.726   1.502  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.019   3.103   2.797  0.00  0.00           O+0
HETATM   17  H   UNK     0      -1.190  -0.811   2.519  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.715  -2.497   1.946  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.696  -1.557  -0.056  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.250   0.896   0.235  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.815   1.137   1.199  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.463   2.062  -1.006  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.165   0.729  -2.220  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.069  -0.666  -2.243  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.631   0.822  -3.091  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.086  -0.576  -0.865  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.513   0.768  -1.891  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.433   0.946   1.174  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.849   0.551  -0.674  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.091  -0.717   0.275  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.564   0.582   2.388  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.443   1.769   1.447  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.152   0.170   0.751  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.678  -1.595   2.213  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.315  -1.511   4.385  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.759  -2.773   3.271  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.839  -1.278   3.431  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.752   5.027   1.677  0.00  0.00           H+0
CONECT    1    2   17   18                                                  
CONECT    2    3    1   19                                                  
CONECT    3    2    4   20   21                                             
CONECT    4    5    6    3   22                                             
CONECT    5    4   23   24   25                                             
CONECT    6    7    4   26   27                                             
CONECT    7    8    6   13   28                                             
CONECT    8    7    9   29   30                                             
CONECT    9   10    8   31   32                                             
CONECT   10    9   11   33                                                  
CONECT   11   12   10   34                                                  
CONECT   12   11   35   36   37                                             
CONECT   13    7   14                                                       
CONECT   14   13   15   16   38                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26    6                                                            
CONECT   27    6                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   14                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

RDKit          3D

38 37  0  0  0  0  0  0  0  0999 V2000
   -1.6725   -1.4266    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -0.8968    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060    0.5745    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.9679   -0.9305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1132    0.4268   -2.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    0.5206   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303    1.1005    0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2859    0.3642    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    0.7143    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -0.1091    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7052   -1.1174    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.6908    3.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    2.8929   -0.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756    3.7267    1.6590 S   0  0  1  0  0  6  0  0  0  0  0  0
   -1.0637    3.7256    1.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    3.1032    2.7967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -0.8112    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -2.4965    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.5571   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498    0.8963    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155    1.1369    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    2.0616   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654    0.7286   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -0.6658   -2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    0.8219   -3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -0.5757   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5133    0.7681   -1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    0.9460    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.5507   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.7171    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    0.5818    2.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    1.7688    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    0.1699    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -1.5952    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -1.5112    4.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -2.7727    3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -1.2775    3.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    5.0266    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  8  7  1  0
  2  1  2  3
 10  9  1  0
 11 12  1  0
  7  6  1  0
  4  5  1  0
 11 10  2  0
  7 13  1  0
  6  4  1  0
 13 14  1  0
  9  8  1  0
 14 15  2  0
  4  3  1  0
 14 16  2  0
 11 34  1  0
 10 33  1  0
  9 31  1  0
  9 32  1  0
  8 29  1  0
  8 30  1  0
  7 28  1  1
  6 26  1  0
  6 27  1  0
  4 22  1  6
  3 20  1  0
  3 21  1  0
  2 19  1  0
  1 17  1  0
  1 18  1  0
 12 35  1  0
 12 36  1  0
 12 37  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
 14 38  1  6
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂O₂S₂

Average Mass

262.4300 Da

Monoisotopic Mass

262.10612 Da

IUPAC Name

(4S,6R,9Z)-4-methyl-6-(sulfonylsulfanyl)undeca-1,9-diene

Traditional Name

(4S,6R,9Z)-4-methyl-6-(sulfonylsulfanyl)undeca-1,9-diene

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(S[S]([H])(=O)=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C12H22O2S2/c1-4-6-7-9-12(15-16(13)14)10-11(3)8-5-2/h4-6,11-12,16H,2,7-10H2,1,3H3/b6-4-/t11-,12+/m0/s1

InChI Key

VRGIGWMLLBMQPQ-XEGQIGPUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Echinocardium cordatum	JEOL database	Kita, M., et al, Tetrahedron 58, 6405 (2002)

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	3.02	ALOGPS
logP	4.08	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	74.49 m³·mol⁻¹	ChemAxon
Polarizability	28.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kita, M., et al. (2002). Kita, M., et al, Tetrahedron 58, 6405 (2002). Tetrahedron.

Showing NP-Card for Hedathiosulfonic acid B (NP0024397)

MOL for NP0024397 (Hedathiosulfonic acid B)

3D MOL for NP0024397 (Hedathiosulfonic acid B)

3D SDF for NP0024397 (Hedathiosulfonic acid B)

3D-SDF for NP0024397 (Hedathiosulfonic acid B)

PDB for NP0024397 (Hedathiosulfonic acid B)

3D PDB for NP0024397 (Hedathiosulfonic acid B)

SMILES for NP0024397 (Hedathiosulfonic acid B)

INCHI for NP0024397 (Hedathiosulfonic acid B)

Structure for NP0024397 (Hedathiosulfonic acid B)

3D Structure for NP0024397 (Hedathiosulfonic acid B)