Met001773: 13-epi-12-oxo Phytodienoic Acid
Metabolite Information
Name
13-epi-12-oxo Phytodienoic Acid
IUPAC Name
8-[(1S,5R)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoic acid
Molecular Formula
C18H28O3
Molecular Weight
292.4
Exact Mass
292.2038448
SMILES
CCC=CCC1C(C=CC1=O)CCCCCCCC(=O)O
InChIKey
PMTMAFAPLCGXGK-TTXFDSJOSA-N
InChI
InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Lipids and lipid-like molecules
Class:
Fatty Acyls
Subclass:
Eicosanoids
Crops containing this metabolite
astragalus
cassava
maize
medicago
rice
soybean
sweet_potato
wheat
morus
leonurus
adzuki_bean
asparagus
banana
cabbage
cauliflower
chickpea
citrus
cucumber
eggplant
fig
garlic
kidney_bean
mung_bean
papaya
parsley
pea
potato
cassava
maize
medicago
rice
soybean
sweet_potato
wheat
morus
leonurus
adzuki_bean
asparagus
banana
cabbage
cauliflower
chickpea
citrus
cucumber
eggplant
fig
garlic
kidney_bean
mung_bean
papaya
parsley
pea
potato
Metabolite Spectrum Accession Label
RE00435n
SP00505p
AS01407p
MED02524p
MED02534p
MALB00385n
MALB01062p
ADZ00043p
ADZ00203p
ASP00511p
BAN00074p
CAB00049p
CAB00160p
CAU00066p
CHI00162p
CHI00217p
CHI00487p
CIT00539p
CIT00604p
CUC00258p
CUC00265p
CUC00272p
CUC00378p
CUC00411p
EGG00011p
EGG00040p
EGG00235p
EGG00237p
EGG00377p
EGG00552p
EGG00627p
EGG00664p
FIG00160p
FIG00581p
GAR00485p
KID00119p
KID00924p
MUN00710p
PAP00080p
PAR00065p
PAR00760p
PAR01183p
PAR01231p
PEA00088p
PEA00279p
POT00037p
LEJAP01133p
LEJAP01138p
LEJAP01139p
LEJAP01140p
LEJAP01141p
CA00609p
CA00287n
CA00304n
WT00334n
WT00336n
WT00337n
SY00585n
SY00587n
SY00592n
MZ00581p
MZ00392n
SP00505p
AS01407p
MED02524p
MED02534p
MALB00385n
MALB01062p
ADZ00043p
ADZ00203p
ASP00511p
BAN00074p
CAB00049p
CAB00160p
CAU00066p
CHI00162p
CHI00217p
CHI00487p
CIT00539p
CIT00604p
CUC00258p
CUC00265p
CUC00272p
CUC00378p
CUC00411p
EGG00011p
EGG00040p
EGG00235p
EGG00237p
EGG00377p
EGG00552p
EGG00627p
EGG00664p
FIG00160p
FIG00581p
GAR00485p
KID00119p
KID00924p
MUN00710p
PAP00080p
PAR00065p
PAR00760p
PAR01183p
PAR01231p
PEA00088p
PEA00279p
POT00037p
LEJAP01133p
LEJAP01138p
LEJAP01139p
LEJAP01140p
LEJAP01141p
CA00609p
CA00287n
CA00304n
WT00334n
WT00336n
WT00337n
SY00585n
SY00587n
SY00592n
MZ00581p
MZ00392n