Mrv0541 09231415522D          

 17 16  0  0  0  0            999 V2000
    4.7590  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2983  -14.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5521  -14.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059  -14.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349  -14.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493  -13.9428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6637  -13.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5368  -13.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618  -14.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445  -14.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300  -13.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:83117

> <NAME>
(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate

> <DEFINITION>
A sulfuric ester of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-ol.

> <STAR>
3

> <IUPAC_NAME>
(3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate

> <FORMULA>
C12H20O4S

> <MASS>
260.35000

> <MONOISOTOPIC_MASS>
260.10823

> <CHARGE>
0

> <SMILES>
CC\C=C/C\C=C/C\C=C/CCOS(O)(=O)=O

> <INCHI>
InChI=1S/C12H20O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,13,14,15)/b4-3-,7-6-,10-9-

> <INCHIKEY>
MRKQZIXMEQPHNQ-PDBXOOCHSA-N

$$$$