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CHEBI:220658 - Sodagnitin F

Default Structure
ChEBI IDCHEBI:220658
ChEBI NameSodagnitin F
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42O7
Net Charge0
Average Mass514.659
Monoisotopic Mass514.29305
SMILESC=C(C1=CC(=O)C(C)(C)O1)[C@@H]1CC=C([C@@H]2C(=O)C[C@H]3[C@@]2(C)CC[C@H]2C(C)(C)[C@@H](O)[C@H](O)C[C@]32C)[C@H](O)O1
InChIInChI=1S/C30H42O7/c1-15(20-13-23(33)28(4,5)37-20)19-9-8-16(26(35)36-19)24-17(31)12-22-29(24,6)11-10-21-27(2,3)25(34)18(32)14-30(21,22)7/h8,13,18-19,21-22,24-26,32,34-35H,1,9-12,14H2,2-7H3/t18-,19+,21+,22+,24-,25+,26-,29-,30+/m1/s1
InChIKeyRWYRSAYHISNNBJ-WRXWPJJJSA-N
Species of MetaboliteComponentSourceComments
Calonarius sodagnitus (ncbitaxon:201461) - DOI (10.1002/(sici)1099-0690(199901)1999:1<255::aid-ejoc255>3.0.co;2-6)
ChEBI Ontology
Outgoing Relation(s)
Sodagnitin F (CHEBI:220658) is a triterpenoid (CHEBI:36615)
IUPAC Name 
5-[1-[(2S,6R)-5-[(3R,3aR,5aR,7R,8R,9aR,9bR)-7,8-dihydroxy-3a,6,6,9a-tetramethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]ethenyl]-2,2-dimethyluran-3-one
Manual XrefsDatabases
8777286ChemSpider