CHEBI:142255 - Calenduloside B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Calenduloside B
ChEBI ID CHEBI:142255
Stars This entity has been manually annotated by a third party.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C48H78O18
Net Charge 0
Average Mass 943.124
Monoisotopic Mass 942.51882
InChI InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3
InChIKey NAIMCEFAGOEXSH-UHFFFAOYSA-N
SMILES C1C(C(C2C(C1)(C3C(CC2)(C4(C(=CC3)C5C(CC4)(CCC(C5)(C)C)C(=O)OC6OC(C(C(C6O)O)O)CO)C)C)C)(C)C)OC7C(C(C(C(O7)CO)OC8OC(C(C(C8O)O)O)CO)O)O
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 Calenduloside B (CHEBI:142255) is a triterpenoid saponin (CHEBI:61778)
Manual Xref Database
HMDB0039413 HMDB
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Last Modified
19 September 2018