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

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Aloesin

	Properties	Image
MNX_ID	MNXM15835
reference	chebi:2608
formula	C₁₉H₂₂O₉
global charge	0
mol weight	394.376
InChIKey	HKIKAXXIWJHWLY-ZIIYPAMZSA-N
InChI	InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
SMILES	CC(=O)CC1=CC(=O)C2=C(O1)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(O)C=C2C

MNX internals

InChI (mnx)	InChI=1/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1
SMILES (mnx)	[CH3:1][C:7]1=[CH:3][C:10]([OH:22])=[C:14]([C@H:19]2[C@H:17]([OH:26])[C@@H:16]([OH:25])[C@H:15]([OH:24])[C@@H:12]([CH2:6][OH:20])[O:28]2)[C:18]2=[C:13]1[C:11](=[O:23])[CH:5]=[C:9]([CH2:4][C:8]([CH3:2])=[O:21])[O:27]2

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:2608 chebi:2608 kegg.compound:C08994 keggC:C08994 HKIKAXXIWJHWLY-ZIIYPAMZSA-N	Aloesin
seed.compound:cpd05890 seedM:cpd05890 HKIKAXXIWJHWLY-ZIIYPAMZSA-M	Aloesin aloesin
metacyc.compound:CPD-11558 metacycM:CPD-11558 HKIKAXXIWJHWLY-ZIIYPAMZSA-N	aloesin aloeresin B aloersin B
keggC:M_C08994 seedM:M_cpd05890	secondary/obsolete/fantasy identifier