EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:747389 - β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(3−)
| Formula | C45H69N2O40S |
| Net Charge | -3 |
| Average Mass | 1310.088 |
| Monoisotopic Mass | 1309.31638 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C(=O)[O-])[C@@H]3NC(C)=O)O[C@@H]2C(=O)[O-])O[C@H](CO)[C@H](O)[C@@H]1O |
| InChI | InChI=1S/C45H72N2O40S/c1-8(51)46-15-22(58)17(53)10(3-48)76-40(15)84-33-23(59)26(62)42(86-35(33)37(66)67)81-30-16(47-9(2)52)41(79-14(21(30)57)7-75-88(71,72)73)85-34-24(60)27(63)43(87-36(34)38(68)69)82-32-20(56)12(5-50)78-45(29(32)65)83-31-19(55)11(4-49)77-44(28(31)64)80-13-6-74-39(70)25(61)18(13)54/h10-36,39-45,48-50,53-65,70H,3-7H2,1-2H3,(H,46,51)(H,47,52)(H,66,67)(H,68,69)(H,71,72,73)/p-3/t10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,39-,40+,41+,42-,43-,44+,45+/m1/s1 |
| InChIKey | YTIPYNKZXRICCR-JUBBEEHTSA-K |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(3−) (CHEBI:747389) is a carbohydrate acid derivative anion (CHEBI:63551) |
| β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(3−) (CHEBI:747389) is a carboxylic acid trianion (CHEBI:38717) |
| β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(3−) (CHEBI:747389) is a organosulfate oxoanion (CHEBI:58958) |
| β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(3−) (CHEBI:747389) is conjugate base of β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl (CHEBI:747388) |
| Incoming Relation(s) |
| β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl (CHEBI:747388) is conjugate acid of β-D-GalNAc-(1→4)-β-D-GlcA-(1→3)-β-D-GalNAc6S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(3−) (CHEBI:747389) |