CHEBI:8901 - Rotundioside B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Rotundioside B
ChEBI ID CHEBI:8901
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C54H87O26S
Net Charge -1
Average Mass 1184.321
Monoisotopic Mass 1183.52118
InChI InChI=1S/C54H88O26S/c1-49(2)14-16-54(17-15-52(6)23(24(54)18-49)8-9-30-51(5)12-11-31(80-81(69,70)71)50(3,4)29(51)10-13-53(30,52)7)48(68)79-46-42(67)38(63)35(60)28(77-46)22-73-47-43(39(64)33(58)26(20-56)75-47)78-45-41(66)37(62)34(59)27(76-45)21-72-44-40(65)36(61)32(57)25(19-55)74-44/h8,24-47,55-67H,9-22H2,1-7H3,(H,69,70,71)/p-1/t24-,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1
InChIKey ZUXZMGHPLSOYHC-JYJHDFCMSA-M
SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OS([O-])(=O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via saponin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Rotundioside B (CHEBI:8901) is a triterpenoid saponin (CHEBI:61778)
Synonym Source
Rotundioside B KEGG COMPOUND
Manual Xrefs Databases
C00003547 KNApSAcK
C08973 KEGG COMPOUND
View more database links
Registry Number Type Source
99633-18-8 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014