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CHEBI:210128 - Alterbrabetainoid A

Default Structure
ChEBI IDCHEBI:210128
ChEBI NameAlterbrabetainoid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H62O9
Net Charge0
Average Mass710.949
Monoisotopic Mass710.43938
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@@]1(O)C(=O)C(C(C)C)=C(C[C@H](O)[C@@H]2C)[C@H]1C[C@@H]1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@]21C
InChIInChI=1S/C42H62O9/c1-21(2)35-27-14-33(43)23(5)26-11-13-41(48,20-51-9)32(26)18-42(49,38(35)46)28(27)15-30-37(45)36(22(3)4)29-16-34(44)24(6)25-10-12-40(47,19-50-8)31(25)17-39(29,30)7/h17-18,21-26,28,30,33-34,43-44,47-49H,10-16,19-20H2,1-9H3/b31-17+,32-18+/t23-,24-,25+,26+,28-,30-,33+,34+,39-,40+,41+,42+/m1/s1
InChIKeyCTNMEILPFLBLSC-JQYXXFQLSA-N
Species of MetaboliteComponentSourceComments
Alternaria brassicicola (ncbitaxon:29001) - PubMed (31573213)
ChEBI Ontology
Outgoing Relation(s)
Alterbrabetainoid A (CHEBI:210128) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1E,3S,4S,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-4-[[(1S,2E,4R,7S,8R,9S,14R)-1,4,9-trihydroxy-4-(methoxymethyl)-8-methyl-13-oxo-12-propan-2-yl-14-tricyclo[9.2.1.03,7]tetradeca-2,11-dienyl]methyl]tricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one