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CHEBI:146596 - Δ4-β-D-GlcpA2S-(1→3)-β-D-GalpNAc6S

ChEBI IDCHEBI:146596
ChEBI NameΔ4-β-D-GlcpA2S-(1→3)-β-D-GalpNAc6S
Stars
ASCII NameDelta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc6S
DefinitionA Δ4-β-D-Glcp-(1→3)-D-GalpNAc6S in which the carbon bearing the anomeric hydroxy group has β- configuration.
Last Modified26 May 2020
SubmitterGareth Owen
DownloadsMolfile
FormulaC14H21NO18S2
Net Charge0
Average Mass555.445
Monoisotopic Mass555.02000
SMILESCC(=O)N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)O)=C(O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O
WURCSWURCS=2.0/2,2,1/[a2112h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][a21EEA-1a_1-5_2*OSO/3=O/3=O]/1-2/a3-b1
InChIInChI=1S/C14H21NO18S2/c1-3(16)15-5-9(6(17)4(30-13(5)22)2-29-34(23,24)25)31-14-11(33-35(26,27)28)8(19)7(18)10(32-14)12(20)21/h4-6,8-9,11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/t4-,5-,6+,8+,9-,11-,13-,14-/m1/s1
InChIKeyHZYBOVULEFNGST-DUMRFVASSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Δ4-β-D-GlcpA2S-(1→3)-β-D-GalpNAc6S (CHEBI:146596) has functional parent 4-deoxy-Δ4-β-D-GlcpA2S-(1→3)-β-D-GalpNAc (CHEBI:63271)
Δ4-β-D-GlcpA2S-(1→3)-β-D-GalpNAc6S (CHEBI:146596) is a Δ4-β-D-GlcpA2S-(1→3)-D-GalpNAc6S (CHEBI:147996)
IUPAC Name 
2-acetamido-2-deoxy-6-O-sulfo-3-O-(2-O-sulfo-α-L-threo-hex-4-enopyranuronosyl)-β-D-galactopyranose
Synonym  Source
(2R,3R,4R)-2-[(2R,3R,4R,5R,6R)-3-Acetamido-2,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acidIUPAC
Manual XrefsDatabases
G01986HEGlyTouCan
G01986HEGlyGen