EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:747399 - β-D-GalNAc4S-(1→4)-β-D-IdoA2S-(1→3)-β-D-GalNAc4S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(4−)
| Formula | C45H68N2O46S3 |
| Net Charge | -4 |
| Average Mass | 1469.208 |
| Monoisotopic Mass | 1468.22273 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3[C@@H](NC(C)=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-])O[C@H](CO)[C@@H]3OS(=O)(=O)[O-])O[C@@H]2C(=O)O)O[C@H](CO)[C@H](OS(=O)(=O)[O-])[C@@H]1O |
| InChI | InChI=1S/C45H72N2O46S3/c1-8(52)46-15-20(57)27(91-94(69,70)71)12(5-50)81-40(15)88-33-24(61)34(93-96(75,76)77)45(90-36(33)38(66)67)84-29-16(47-9(2)53)41(82-13(6-51)28(29)92-95(72,73)74)87-32-21(58)23(60)42(89-35(32)37(64)65)85-31-19(56)11(4-49)80-44(26(31)63)86-30-18(55)10(3-48)79-43(25(30)62)83-14-7-78-39(68)22(59)17(14)54/h10-36,39-45,48-51,54-63,68H,3-7H2,1-2H3,(H,46,52)(H,47,53)(H,64,65)(H,66,67)(H,69,70,71)(H,72,73,74)(H,75,76,77)/p-4/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 | MWPJDPUPKVICKQ-MTOCHNBBSA-J |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| β-D-GalNAc4S-(1→4)-β-D-IdoA2S-(1→3)-β-D-GalNAc4S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(4−) (CHEBI:747399) is a organic anion (CHEBI:25696) |
| β-D-GalNAc4S-(1→4)-β-D-IdoA2S-(1→3)-β-D-GalNAc4S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(4−) (CHEBI:747399) is conjugate base of β-D-GalNAc4S-(1→4)-β-D-IdoA2S-(1→3)-β-D-GalNAc4S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl (CHEBI:747398) |
| Incoming Relation(s) |
| β-D-GalNAc4S-(1→4)-β-D-IdoA2S-(1→3)-β-D-GalNAc4S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl (CHEBI:747398) is conjugate acid of β-D-GalNAc4S-(1→4)-β-D-IdoA2S-(1→3)-β-D-GalNAc4S-(1→4)-β-D-GlcA-(1→3)-β-D-Gal-(1→3)-β-D-Gal-(1→4)-β-D-Xyl(4−) (CHEBI:747399) |