Mrv0541 09231415022D          

 16 15  0  0  0  0            999 V2000
    7.3978  -20.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1123  -19.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8267  -20.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5412  -19.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2556  -20.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9701  -19.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6845  -20.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3990  -19.7944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1134  -20.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8279  -19.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424  -20.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2568  -19.7944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8443  -19.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6693  -20.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9712  -19.3819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3990  -18.9694    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  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 11 10  1  0  0  0  0
  8 16  1  1  0  0  0
M  CHG  1  15  -1
M  END
> <ID>
CHEBI:83015

> <NAME>
(3S,4E)-3-methyldec-4-en-1-yl sulfate

> <DEFINITION>
An organosulfate oxoanion that is the conjugate base of (3S,4E)-3-methyldec-4-en-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been found to induce morphological changes in the phytoplankton, Scenedesmus gutwinskii.

> <STAR>
3

> <IUPAC_NAME>
(3S,4E)-3-methyldec-4-en-1-yl sulfate

> <FORMULA>
C11H21O4S

> <MASS>
249.34800

> <MONOISOTOPIC_MASS>
249.11660

> <CHARGE>
-1

> <SMILES>
CCCCC\C=C\[C@@H](C)CCOS([O-])(=O)=O

> <INCHI>
InChI=1S/C11H22O4S/c1-3-4-5-6-7-8-11(2)9-10-15-16(12,13)14/h7-8,11H,3-6,9-10H2,1-2H3,(H,12,13,14)/p-1/b8-7+/t11-/m1/s1

> <INCHIKEY>
QNUMXENJPAUAPZ-WSKFYRRCSA-M

> <REAXYS_REGISTRY_NUMBER>
15883653

> <PUBMED_CITATION>
18175993

$$$$