MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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germacra-1(10),4,11(13)-trien-12-oate

	Properties	Image
MNX_ID	MNXM1830
reference	chebi:61301
formula	C₁₅H₂₁O₂
global charge	-1
mol weight	233.331
InChIKey	IBJVPIJUFFVDBS-JBMXZMKISA-M
InChI	InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1
SMILES	C=C(C(=O)[O-])[C@H]1C/C=C(\C)CC/C=C(\C)CC1

MNX internals

InChI (mnx)	InChI=1/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/b11-5+,12-8+/t14-/m1/s1
SMILES (mnx)	[CH3:1]/[C:11]1=[CH:5]\[CH2:4][CH2:6]/[C:12]([CH3:2])=[CH:8]/[CH2:10][C@H:14]([C:13](=[CH2:3])[C:15](=[O:16])[OH:17])[CH2:9][CH2:7]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	30
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:61301 chebi:61301 IBJVPIJUFFVDBS-JBMXZMKISA-M	germacra-1(10),4,11(13)-trien-12-oate 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoate germacrene acid anion
kegg.compound:C19678 keggC:C19678 IBJVPIJUFFVDBS-JBMXZMKISA-N	Germacrene A acid Germacra-1(10),4,11(13)-trien-12-oate
seed.compound:cpd20926 seedM:cpd20926 IBJVPIJUFFVDBS-JBMXZMKISA-M	Germacrene A acid Germacra-1(10),4,11(13)-trien-12-oate germacra-1(10),4,11(13)-trien-12-oate germacra-1(10),4,11(13)-trien-12-oic acid germacrene acid
metacyc.compound:CPD-9413 metacycM:CPD-9413 IBJVPIJUFFVDBS-JBMXZMKISA-M	germacra-1(10),4,11(13)-trien-12-oate germacra-1(10),4,11(13)-trien-12-oic acid germacrene acid
CHEBI:61305 chebi:61305 IBJVPIJUFFVDBS-JBMXZMKISA-N	germacra-1(10),4,11(13)-trien-12-oic acid 2-[(1R,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]prop-2-enoic acid germacrene acid
keggC:M_C19678 seedM:M_cpd20926	secondary/obsolete/fantasy identifier