Ketcher 10182113322D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   11.6426  -17.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5087  -17.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5087  -16.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6426  -15.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766  -16.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766  -17.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9107  -17.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3747  -17.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2406  -17.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1067  -17.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9728  -17.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387  -17.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  2  8  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
M  END
> <ID>
CHEBI:180937

> <NAME>
(E)-jasmolactone

> <DEFINITION>
A jasmolactone in which the double bond adopts a trans-configuration.

> <STAR>
3

> <SYNONYM>
tetrahydro-6-(3E)-3-pentenyl-2H-pyran-2-one; tetrahydro-6-(3E)-3-penten-1-yl-2H-pyran-2-one; FEMA 1441; 6-[(3E)-pent-3-en-1-yl]oxan-2-one; (E)-tetrahydro-6-(3-pentenyl)-2H-pyran-2-one; (E)-8-decen-5-olide

> <IUPAC_NAME>
6-[(3E)-pent-3-en-1-yl]tetrahydro-2H-pyran-2-one

> <FORMULA>
C10H16O2

> <MASS>
168.236

> <MONOISOTOPIC_MASS>
168.11503

> <CHARGE>
0

> <SMILES>
C\C=C\CCC1CCCC(=O)O1

> <INCHI>
InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h2-3,9H,4-8H2,1H3/b3-2+

> <INCHIKEY>
NBCMACYORPIYNY-NSCUHMNNSA-N

> <CAS_REGISTRY_NUMBER>
75253-68-8

> <REAXYS_REGISTRY_NUMBER>
1307140

> <CHEMIDPLUS>
75253-68-8

> <PUBMED_CITATION>
31698834

$$$$