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

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3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine

	Properties	Image
MNX_ID	MNXM101782
reference	chebi:65146
formula	C₁₄H₂₅NO₂₀S₃
global charge	0
mol weight	623.542
InChIKey	UBBGYKCAGAYPLF-ZPXFZQJSSA-N
InChI	InChI=1S/C14H25NO20S3/c1-4(16)15-7-9(18)11(6(32-13(7)20)3-31-37(24,25)26)34-14-10(19)12(35-38(27,28)29)8(17)5(33-14)2-30-36(21,22)23/h5-14,17-20H,2-3H2,1H3,(H,15,16)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1
SMILES	CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]2O)[C@@H](COS(=O)(=O)O)O[C@H]1O

MNX internals

InChI (mnx)	InChI=1/C14H25NO20S3/c1-4(16)15-7-9(18)11(6(32-13(7)20)3-31-37(24,25)26)34-14-10(19)12(35-38(27,28)29)8(17)5(33-14)2-30-36(21,22)23/h5-14,17-20H,2-3H2,1H3,(H,15,16)(H,21,22,23)(H,24,25,26)(H,27,28,29)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1
SMILES (mnx)	[CH3:1][C:4](=[N:15][C@@H:7]1[C@@H:9]([OH:18])[C@H:11]([O:34][C@H:14]2[C@H:10]([OH:19])[C@@H:12]([O:35][S:38]([OH:27])(=[O:28])=[O:29])[C@@H:8]([OH:17])[C@@H:5]([CH2:2][O:30][S:36]([OH:21])(=[O:22])=[O:23])[O:33]2)[C@@H:6]([CH2:3][O:31][S:37]([OH:24])(=[O:25])=[O:26])[O:32][C@H:13]1[OH:20])[OH:16]

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:65146 chebi:65146 UBBGYKCAGAYPLF-ZPXFZQJSSA-N	3,6-di-O-sulfo-beta-D-galactosyl-(1->4)-6-O-sulfo-N-acetyl-beta-D-glucosamine 2-(acetylamino)-2-deoxy-4-O-(3,6-di-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranose, 6-(hydrogen sulfate) 2-acetamido-2-deoxy-4-O-(3,6-di-O-sulfo-beta-galactopyranosyl)-6-O-sulfo-beta-glucopyranose 3,6-di-O-sulfo-beta-D-Gal-(1->4)-6-O-sulfo-beta-D-GlcNAc 3,6-di-O-sulfo-beta-D-Galp-(1->4)-6-O-sulfo-beta-D-GlcpNAc 3,6-di-O-sulfo-beta-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-glucopyranose 6S(3S)Galb1-4GlcNAcb 6S(3S)Galbeta1-4GlcNAcbeta [3OSO3][6OSO3]Galbeta1-4[6OSO3]GlcNAcbeta beta-D-glucopyranose, 2-(acetylamino)-2-deoxy-4-O-(3,6-d-O-sulfo-beta-D-galactopyranosyl)-, 6-(hydrogen sulfate)