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

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albiflorin

	Properties	Image
MNX_ID	MNXM40536
reference	chebi:132793
formula	C₂₃H₂₈O₁₁
global charge	0
mol weight	480.466
InChIKey	QQUHMASGPODSIW-QYPIRVBCSA-N
InChI	InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13?,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
SMILES	C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)C1=CC=CC=C1)C(=O)O2

MNX internals

InChI (mnx)	InChI=1/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13?,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1
SMILES (mnx)	[CH3:1][C@:21]12[CH2:8][CH:13]([OH:25])[C@@H:12]3[CH2:7][C@@:23]1([O:33][C@H:19]1[C@H:17]([OH:28])[C@@H:16]([OH:27])[C@H:15]([OH:26])[C@@H:14]([CH2:9][OH:24])[O:32]1)[C@:22]3([CH2:10][O:31][C:18]([C:11]1=[CH:5][CH:3]=[CH:2][CH:4]=[CH:6]1)=[O:29])[C:20](=[O:30])[O:34]2

Parent-child relations graph

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

Similar chemical compounds in external resources
Identifier	Description
CHEBI:132793 chebi:132793 QQUHMASGPODSIW-QYPIRVBCSA-N	albiflorin [(1R,3R,4R,6S,9S)-1-(beta-D-glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0(3,9)]nonan-9-yl]methyl benzoate
seed.compound:cpd19243 seedM:cpd19243 kegg.compound:C17457 keggC:C17457 QQUHMASGPODSIW-ICECTASOSA-N QQUHMASGPODSIW-QYPIRVBCSA-N	Albiflorin
hmdb:HMDB0248116 QQUHMASGPODSIW-UHFFFAOYSA-N	Albiflorin (4-Hydroxy-6-methyl-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-oxatricyclo[4.3.0.0³,⁹]nonan-9-yl)methyl benzoic acid (4-Hydroxy-6-methyl-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-oxatricyclo[4.3.0.0,]nonan-9-yl)methyl benzoic acid (4-hydroxy-6-methyl-8-oxo-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-oxatricyclo[4.3.0.0³,⁹]nonan-9-yl)methyl benzoate
CHEBI:182115 chebi:182115 QQUHMASGPODSIW-UHFFFAOYSA-N	[4-Hydroxy-6-methyl-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate [4-hydroxy-6-methyl-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate
keggC:M_C17457 seedM:M_cpd19243	secondary/obsolete/fantasy identifier