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

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sambubiose

	Properties	Image
MNX_ID	MNXM748041
reference	chebi:145629
formula	C₁₁H₂₀O₁₀
global charge	0
mol weight	312.271
InChIKey	BUEBVQCTEJTADB-IGQSMMPPSA-N
InChI	InChI=1S/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1
SMILES	OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C11H20O10/c12-1-4-6(15)7(16)9(10(18)20-4)21-11-8(17)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1
SMILES (mnx)	[CH2:1]([C@@H:4]1[C@@H:6]([OH:15])[C@H:7]([OH:16])[C@@H:9]([O:21][C@H:11]2[C@H:8]([OH:17])[C@@H:5]([OH:14])[C@H:3]([OH:13])[CH2:2][O:19]2)[C@H:10]([OH:18])[O:20]1)[OH:12]

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:145629 chebi:145629 BUEBVQCTEJTADB-IGQSMMPPSA-N	sambubiose (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol 2-O-beta-D-xylopyranosyl-beta-D-glucopyranose WURCS=2.0/2,2,1/[a2122h-1b_1-5][a212h-1b_1-5]/1-2/a2-b1 Xyl(b1-2)b-Glc beta-D-Xylp-(1->2)beta-D-Glcp
CHEBI:153793 chebi:153793 BUEBVQCTEJTADB-XJBKZTKUSA-N	beta-D-Xylp-(1->2)-D-Glcp (3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2,4,5-triol 2-O-beta-D-xylopyranosyl-D-glucopyranose WURCS=2.0/2,2,1/[a2122h-1x_1-5][a212h-1b_1-5]/1-2/a2-b1 beta-D-xylo-pentopyranosyl-(1->2)-D-gluco-hexopyranose
metacyc.compound:CPD-25371 metacycM:CPD-25371 BUEBVQCTEJTADB-IGQSMMPPSA-N	sambubiose 2-O-beta-D-xylopyranosyl-beta-D-glucopyranose beta-D-Xylp-(1->2)beta-D-Glcp beta-D-xylosyl-(1->2)beta-D-glucose