Daedaleanic acid B (CHEBI:202026)

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CHEBI:202026 - Daedaleanic acid B

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ChEBI ID	CHEBI:202026
ChEBI Name	Daedaleanic acid B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H48O5
Net Charge	0
Average Mass	488.709
Monoisotopic Mass	488.35017
SMILES	CC(C)C(=O)CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3
InChI	InChI=1S/C30H48O5/c1-17(2)21(31)10-8-18(26(34)35)25-22(32)16-30(7)20-9-11-23-27(3,4)24(33)13-14-28(23,5)19(20)12-15-29(25,30)6/h17-18,22-25,32-33H,8-16H2,1-7H3,(H,34,35)/t18-,22-,23+,24-,25+,28-,29-,30+/m1/s1
InChIKey	IDFNQSYCBZBJRE-SHUBQVNDSA-N

Species of Metabolite	Component	Source	Comments
Daedalea dickinsii (ncbitaxon:157706)	-	PubMed (15974617)

ChEBI Ontology

Outgoing Relation(s)
	Daedaleanic acid B (CHEBI:202026) is a triterpenoid (CHEBI:36615)

IUPAC Name
(2R)-2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-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-oxoheptanoic acid

Manual Xrefs	Databases
9640789	ChemSpider