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CHEBI:63679 - [4)-β-D-GlcA-(1→4)-β-D-GlcA2(or 3)Ac-(1→4)-β-D-Glc-(1→4)-[(R)-4,6-CH3(COO−)C-β-D-Gal3(or 2)OHb-(1→3)-(S)-4,6-CH3(COO−)C-β-D-Glc-(1→4)-β-D-Glc-(1→4)-β-D-Glc-(1→6)]-α-DGlc2(or 3)Ac-(1→]n

ChEBI IDCHEBI:63679
ChEBI Name[4)-β-D-GlcA-(1→4)-β-D-GlcA2(or 3)Ac-(1→4)-β-D-Glc-(1→4)-[(R)-4,6-CH3(COO−)C-β-D-Gal3(or 2)OHb-(1→3)-(S)-4,6-CH3(COO−)C-β-D-Glc-(1→4)-β-D-Glc-(1→4)-β-D-Glc-(1→6)]-α-DGlc2(or 3)Ac-(1→]n
Stars
ASCII Name[4)-beta-D-GlcA-(1->4)-beta-D-GlcA2(or 3)Ac-(1->4)-beta-D-Glc-(1->4)-[(R)-4,6-CH3(COO(-))C-beta-D-Gal3(or 2)OHb-(1->3)-(S)-4,6-CH3(COO(-))C-beta-D-Glc-(1->4)-beta-D-Glc-(1->4)-beta-D-Glc-(1->6)]-alpha-DGlc2(or 3)Ac-(1->]n
DefinitionA branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronic acid residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two pyruvyl and two non-stoichiometric O-acetyl groups, and one non-stoichiometric hydroxybutanoyl group. Note thet the structure shown and its molfile represent only one of the possible substitution patterns.
Last Modified1 September 2017
SubmitterKristian Axelsen
DownloadsMolfile
Formula(C62H86O50)n.H2O
Net Charge-4
Average Mass1649.335
Monoisotopic Mass1648.43144
SMILES[H]O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](OC(C)=O)[C@@H](O)O[C@@H]4CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]7CO[C@](C)(C(=O)[O-])O[C@H]7[C@H](O[C@@H]7O[C@@H]8CO[C@@](C)(C(=O)[O-])O[C@@H]8[C@H](OC(=O)CC(C)O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)O[C@@H]3CO)O[C@@H]2C(=O)[O-])O[C@@H]1C(=O)[O-]
InChIInChI=1S/C62H92O51/c1-13(66)6-22(69)103-43-34(81)57(102-20-11-93-61(4,59(88)89)112-40(20)43)109-44-35(82)56(101-21-12-94-62(5,60(90)91)113-41(21)44)105-37-17(8-64)99-53(30(77)26(37)73)104-36-16(7-63)98-52(29(76)25(36)72)92-10-19-39(32(79)46(51(87)97-19)95-14(2)67)106-54-31(78)27(74)38(18(9-65)100-54)107-58-47(96-15(3)68)33(80)42(48(111-58)50(85)86)108-55-28(75)23(70)24(71)45(110-55)49(83)84/h13,16-21,23-48,51-58,63-66,70-82,87H,6-12H2,1-5H3,(H,83,84)(H,85,86)(H,88,89)(H,90,91)/p-4/t13?,16-,17-,18-,19-,20-,21-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,47-,48+,51+,52-,53+,54+,55-,56+,57+,58-,61-,62+/m1/s1
InChIKeyLMELMFBYXZIFRD-QYNMVOIMSA-J
ChEBI Ontology
Outgoing Relation(s)
[4)-β-D-GlcA-(1→4)-β-D-GlcA2(or 3)Ac-(1→4)-β-D-Glc-(1→4)-[(R)-4,6-CH3(COO−)C-β-D-Gal3(or 2)OHb-(1→3)-(S)-4,6-CH3(COO−)C-β-D-Glc-(1→4)-β-D-Glc-(1→4)-β-D-Glc-(1→6)]-α-DGlc2(or 3)Ac-(1→]n (CHEBI:63679) is a polysaccharide acid oxoanion (CHEBI:62196)
IUPAC Name 
poly-[4)-β-D-glucopyranuronosyl-(1→4)-2(or 3)-O-acetyl-β-D-glucopyranuronosyl-(1→4)-β-D-glucopyranosyl-(1→4)-[4-O,6-O-[(R)-1-carboxylatoethane-1,1-diyl]-3(or 2)-O-(3-hydroxybutanoyl)-β-D-galactopyranosyl-(1→3)-4-O,6-O-[(R)-1-carboxylatoethane-1,1-diyl]-β-D-glucopyranosyl-(1→4)-β-D-glucopyranosyl-(1→4)-β-D-glucopyranosyl-(1→6)]-2(or 3)-O-acetyl-α-D-glucopyranosyl-(1→]
Synonyms  Source
[D-GlcA-β-(1→4)-2-O-Ac-D-GlcA-β-(1→4)-D-Glc-β-(1→4)-[3-O-CH3-CH2CH(OH)C(O)-D-Gal-β-(1→3)-4,6-CH3(COO-)C-D-Glc-β-(1→4)-D-Glc-β-(1→4)-D-Glc-β-(1→6)]-2(or3)-O-Ac-D-Glc-α-(1→6)]nChEBI
[4)-β-D-GlcpA-(1→4)-β-D-GlcpA2(or 3)Ac-(1→4)-β-D-Glcp-(1→4)-[(R)-4,6-CH3(COO−)C-β-D-Galp3(or 2)OHb-(1→3)-(S)-4,6-CH3(COO−)C-β-D-Glcp-(1→4)-β-D-Glcp-(1→4)-β-D-Glcp-(1→6)]-α-DGlcp2(or 3)Ac-(1→]nJCBN
UniProt Name  Source
[4)-β-D-GlcA-(1→4)-2-O-Ac-β-D-GlcA-(1→4)-β-D-Glc-(1→4)-[3-O-(CH3CH(OH)CH2C(O))-(R)-4,6-CH3(COO−)C-β-D-Gal-(1→3)-(S)-4,6-CH3(COO−)C-β-D-Glc-(1→4)-β-D-Glc-(1→4)-β-D-Glc-(1→6)]-2-O-Ac-α-DGlc-(1→]nUniProt
Citations