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

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loganate

	Properties	Image
MNX_ID	MNXM2252
reference	chebi:18052
formula	C₁₆H₂₃O₁₀
global charge	-1
mol weight	375.35
InChIKey	JNNGEAWILNVFFD-CDJYTOATSA-M
InChI	InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
SMILES	C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)[O-])[C@H]2C[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1
SMILES (mnx)	[CH3:1][C@H:5]1[C@@H:8]([OH:18])[CH2:2][C@@H:6]2[C:7]([C:14](=[O:22])[OH:23])=[CH:4][O:24][C@@H:15]([O:26][C@H:16]3[C@H:13]([OH:21])[C@@H:12]([OH:20])[C@H:11]([OH:19])[C@@H:9]([CH2:3][OH:17])[O:25]3)[C@H:10]12

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	12
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:18052 chebi:18052 JNNGEAWILNVFFD-CDJYTOATSA-M	loganate (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
kegg.compound:C01512 keggC:C01512 JNNGEAWILNVFFD-CDJYTOATSA-N	Loganate Loganic acid
seed.compound:cpd01069 seedM:cpd01069 JNNGEAWILNVFFD-CDJYTOATSA-M	Loganate Loganic acid loganate loganic acid
lipidmaps:LMPR01020138 lipidmapsM:LMPR01020138 JNNGEAWILNVFFD-CDJYTOATSA-N	Loganic acid (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-methyl-cyclopenta[c]pyran-4-carboxylic acid
metacyc.compound:LOGANATE metacycM:LOGANATE JNNGEAWILNVFFD-CDJYTOATSA-M	loganate loganic acid
CHEBI:30632 chebi:30632 JNNGEAWILNVFFD-CDJYTOATSA-N	loganic acid (1S,4aS,6S,7R,7aS)-1-(beta-D-glucopyranosyloxy)-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid Loganic acid
chebi:14524 chebi:25067 chebi:25068 chebi:6512 keggC:M_C01512 seedM:M_cpd01069	secondary/obsolete/fantasy identifier