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CHEBI:199707 - Hexagonin E

Default Structure
ChEBI IDCHEBI:199707
ChEBI NameHexagonin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H50O4
Net Charge0
Average Mass486.737
Monoisotopic Mass486.37091
SMILESC=C(CCC(C(=O)O)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@H](O)[C@H](O)C(C)(C)C1CC3)C(C)C
InChIInChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)21-13-15-31(8)23-11-12-25-28(4,5)26(33)24(32)17-29(25,6)22(23)14-16-30(21,31)7/h18,20-21,24-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20?,21-,24-,25?,26-,29+,30+,31-/m0/s1
InChIKeyZGFCKZHTZDYEGX-AHOZPRKLSA-N
Species of MetaboliteComponentSourceComments
Hexagonia apiaria (ncbitaxon:252826) - PubMed (26575215)
ChEBI Ontology
Outgoing Relation(s)
Hexagonin E (CHEBI:199707) is a triterpenoid (CHEBI:36615)
IUPAC Name 
2-[(2S,3R,10S,13R,14R,17S)-2,3-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid
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