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

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limonoate

	Properties	Image
MNX_ID	MNXM4034
reference	chebi:57763
formula	C₂₆H₃₂O₁₀
global charge	-2
mol weight	504.532
InChIKey	WOJQWDNWUNSRTA-MSGMIQHVSA-L
InChI	InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
SMILES	CC1(C)O[C@@H](CC(=O)[O-])[C@]2(CO)[C@H]3CC[C@@](C)([C@@H](O)C4=COC=C4)[C@@]4(O[C@@H]4C(=O)[O-])[C@]3(C)C(=O)C[C@@H]12

MNX internals

InChI (mnx)	InChI=1/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
SMILES (mnx)	[CH3:1][C:22]1([CH3:2])[C@@H:15]2[CH2:9][C:16](=[O:28])[C@:24]3([CH3:4])[C@H:14]([CH2:5][CH2:7][C@@:23]([CH3:3])([C@H:19]([C:13]4=[CH:11][O:34][CH:8]=[CH:6]4)[OH:31])[C@:26]34[C@@H:20]([C:21](=[O:32])[OH:33])[O:36]4)[C@@:25]2([CH2:12][OH:27])[C@H:17]([CH2:10][C:18](=[O:29])[OH:30])[O:35]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57763 chebi:57763 WOJQWDNWUNSRTA-MSGMIQHVSA-L	limonoate (1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxylatomethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylate limonoate dianion limonoate(2-)
kegg.compound:C01593 keggC:C01593 WOJQWDNWUNSRTA-MSGMIQHVSA-N	Limonoate
seed.compound:cpd01120 seedM:cpd01120 WOJQWDNWUNSRTA-MSGMIQHVSA-L	Limonoate limonoate
metacyc.compound:LIMONOATE metacycM:LIMONOATE WOJQWDNWUNSRTA-MSGMIQHVSA-L	limonoate
CHEBI:16419 chebi:16419 WOJQWDNWUNSRTA-MSGMIQHVSA-N	limonoic acid (1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid Limonoate
chebi:14510 chebi:25041 chebi:6466 keggC:M_C01593 seedM:M_cpd01120	secondary/obsolete/fantasy identifier