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CHEBI:200413 - BBGL-I

ChEBI IDCHEBI:200413
ChEBI NameBBGL-I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H86O7
Net Charge0
Average Mass787.220
Monoisotopic Mass786.63736
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3/t35-,37?,38+,39-,40+,41+,42-,44+,45+,46-,47-,48+,49-/m1/s1
InChIKeyYPMUZVRAVKLKGC-IDLZYDTFSA-N
Species of MetaboliteComponentSourceComments
Borrelia (ncbitaxon:138) - PubMed (12799465)
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
BBGL-I (CHEBI:200413) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(2R,3R,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Manual XrefsDatabases
78436617ChemSpider