CHEBI:32125 - Semduramicin sodium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Semduramicin sodium
ChEBI ID CHEBI:32125
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formulae C45H75NaO16
C45H75O16.Na
Net Charge 0
Average Mass 895.059
Monoisotopic Mass 894.49528
InChI InChI=1S/C45H76O16.Na/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48;/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48);/q;+1/p-1/t22-,23+,24+,25+,26?,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38?,39+,40+,41-,42-,43-,44+,45+;/m0./s1
InChIKey JXRFTGPGWGUBQB-PTYRUFBASA-M
SMILES [C@]12(O[C@](CC1)(C)[C@@]3(O[C@@]([C@@]4(O[C@@]([C@]5(O[C@]([C@H](C)C[C@@H]5C)(C)O)[H])(C[C@@H]4O[C@H]6CC[C@@H]([C@H](O6)C)OC)[H])[H])(C)CC3)[H])O[C@]([H])([C@H](C7[C@@H]([C@@H](O)C([C@](O7)(CC([O-])=O)O)C)OC)C)[C@H](C)[C@H](C2)O.[Na+]
ChEBI Ontology
Outgoing Semduramicin sodium (CHEBI:32125) is a C-glycosyl compound (CHEBI:20857)
Synonyms Sources
Aviax (TN) KEGG COMPOUND
Semduramicin sodium KEGG COMPOUND
UK 61689-2 KEGG COMPOUND
Manual Xref Database
D01923 KEGG DRUG
View more database links
Registry Number Type Source
119068-77-8 CAS Registry Number KEGG COMPOUND
Last Modified
06 March 2017