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

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Ciceritol

	Properties	Image
MNX_ID	MNXM16702
reference	chebi:191970
formula	C₁₉H₃₄O₁₆
global charge	0
mol weight	518.465
InChIKey	ATDWJHOSZLOQDJ-LMKXGGCJSA-N
InChI	InChI=1S/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1
SMILES	CO[C@H]1[C@H](O)[C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C19H34O16/c1-31-16-11(26)10(25)12(27)17(15(16)30)35-19-14(29)9(24)7(22)5(34-19)3-32-18-13(28)8(23)6(21)4(2-20)33-18/h4-30H,2-3H2,1H3/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-,14-,15+,16-,17+,18+,19-/m1/s1
SMILES (mnx)	[CH3:1][O:31][C@@H:16]1[C@@H:11]([OH:26])[C@@H:10]([OH:25])[C@H:12]([OH:27])[C@H:17]([O:35][C@@H:19]2[C@H:14]([OH:29])[C@@H:9]([OH:24])[C@@H:7]([OH:22])[C@@H:5]([CH2:3][O:32][C@@H:18]3[C@H:13]([OH:28])[C@@H:8]([OH:23])[C@@H:6]([OH:21])[C@@H:4]([CH2:2][OH:20])[O:33]3)[O:34]2)[C@H:15]1[OH:30]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:191970 chebi:191970 ATDWJHOSZLOQDJ-LMKXGGCJSA-N	Ciceritol (1S,2R,3S,4R,5S,6S)-4-methoxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,5-tetrol
hmdb:HMDB0032777 ATDWJHOSZLOQDJ-LMKXGGCJSA-N	Ciceritol (1S,2R,3S,4R,5S,6S)-4-methoxy-6-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}cyclohexane-1,2,3,5-tetrol O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol
seed.compound:cpd25013 seedM:cpd25013 ATDWJHOSZLOQDJ-LMKXGGCJSA-N	O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol ciceritol
metacyc.compound:CPD-8049 metacycM:CPD-8049 ATDWJHOSZLOQDJ-LMKXGGCJSA-N	ciceritol O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->2)-4-O-methyl-chiro-inositol
hmdb:HMDB32777 seedM:M_cpd25013	secondary/obsolete/fantasy identifier