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

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limonin

MNXM2019 is deprecated and here replaced by MNXM732269
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM732269
reference	chebi:16226
formula	C₂₆H₃₀O₈
global charge	0
mol weight	470.518
InChIKey	KBDSLGBFQAGHBE-MSGMIQHVSA-N
InChI	InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
SMILES	CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@H]5O[C@]54[C@]2(C)C(=O)C[C@@H]13

MNX internals

InChI (mnx)	InChI=1/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/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:27])[C@:24]3([CH3:4])[C@H:14]([CH2:5][CH2:7][C@@:23]4([CH3:3])[C@H:19]([C:13]5=[CH:11][O:30][CH:8]=[CH:6]5)[O:32][C:21](=[O:29])[C@@H:20]5[C@@:26]43[O:34]5)[C@:25]23[CH2:12][O:31][C:18](=[O:28])[CH2:10][C@@H:17]3[O:33]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	6
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-3296403 reactomeM:R-ALL-3296403 CHEBI:16226 chebi:16226 KBDSLGBFQAGHBE-MSGMIQHVSA-N	limonin (4aS,6aR,8aR,8bR,9aS,12R,12aS,14aR,14bR)-12-(3-furyl)-6,6,8a,12a-tetramethyldecahydro-3H-oxireno[d]pyrano[4',3':3,3a][2]benzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione 7,16-Dioxo-7,16-dideoxylimondiol Citrolimonin Dictamnolactone Evodia fruit Evodin Limonin Limonoate D-ring-lactone Limonoic acid, di-delta-lactone Obaculactone limonoic acid 3,19:16,17-dilactone
seed.compound:cpd02214 seedM:cpd02214 KBDSLGBFQAGHBE-MSGMIQHVSA-N	Evodin Limonin limonin limonoate D-ring-lactone
hmdb:HMDB0035921 KBDSLGBFQAGHBE-MSGMIQHVSA-N	Limonin 19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosane-5,12,17-trione 7,16-dioxo-7,16-Dideoxylimondiol Citrolimonin Dictamnolactone Evodia fruit Evodia fruit (JP15) Evodin Evodine? Limone? Limonoate D-ring-lactone Limonoic acid 3,19:16,17-dilactone Limonoic acid, di-delta-lactone Obaculactone limonin
kegg.compound:C03514 keggC:C03514 KBDSLGBFQAGHBE-MSGMIQHVSA-N	Limonin Evodin
hmdb:HMDB0302538 KBDSLGBFQAGHBE-MSGMIQHVSA-N	Linonin (1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosane-5,12,17-trione 7,16-Dioxo-7,16-dideoxylimondiol Citrolimonin Dictamnolactone Evodia fruit Evodin Limonoate 3,19:16,17-dilactone Limonoate D-ring-lactone Limonoate, di-delta-lactone Limonoic acid 3,19:16,17-dilactone Limonoic acid D-ring-lactone Limonoic acid, di-delta-lactone Obaculactone limonin
metacyc.compound:LIMONIN metacycM:LIMONIN KBDSLGBFQAGHBE-MSGMIQHVSA-N	limonin limonoate D-ring-lactone
hmdb:HMDB35921 chebi:14509 chebi:14511 chebi:25042 chebi:6467 keggC:M_C03514 seedM:M_cpd02214	secondary/obsolete/fantasy identifier