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CHEBI:218064 - P371A2

ChEBI IDCHEBI:218064
ChEBI NameP371A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H68N2O22
Net Charge0
Average Mass1049.086
Monoisotopic Mass1048.42637
SMILESCO[C@@H]1C[C@H](O[C@H]2C=C(C)[C@@H](OC(C)=O)[C@]3(O)[C@@H](OC(C)=O)[C@@H](O)C4=C(C(=O)c5ccc([C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O[C@H]8CC[C@H](NC(N)=O)[C@@H](C)O8)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)c(O)c5C4=O)[C@]23O)O[C@@H](C)[C@H]1O
InChIInChI=1S/C50H68N2O22/c1-18-14-31(73-33-16-29(65-9)38(55)21(4)68-33)49(63)37-36(43(60)46(71-24(7)54)50(49,64)44(18)70-23(6)53)42(59)35-26(41(37)58)11-10-25(40(35)57)28-15-30(39(56)20(3)66-28)72-34-17-48(8,62)45(22(5)69-34)74-32-13-12-27(19(2)67-32)52-47(51)61/h10-11,14,19-22,27-34,38-39,43-46,55-57,60,62-64H,12-13,15-17H2,1-9H3,(H3,51,52,61)/t19-,20-,21+,22-,27+,28-,29-,30-,31+,32+,33+,34+,38-,39-,43+,44-,45-,46+,48+,49-,50+/m1/s1
InChIKeyGJZPLIQVLNQTFZ-GRWLCLGFSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (10869202)
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)
P371A2 (CHEBI:218064) is a steroid saponin (CHEBI:61655)
IUPAC Name 
[(1S,4R,4aS,5S,6S,12bS)-4-acetyloxy-9-[(2R,4R,5R,6R)-4-[(2S,4S,5R,6R)-5-[(2S,5S,6R)-5-(carbamoylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-4a,6,8,12b-tetrahydroxy-1-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-5-yl] acetate
Manual XrefsDatabases
8709521ChemSpider