Cladobotric acid E (CHEBI:199403)

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CHEBI:199403 - Cladobotric acid E

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ChEBI ID	CHEBI:199403
ChEBI Name	Cladobotric acid E
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C27H36O6
Net Charge	0
Average Mass	456.579
Monoisotopic Mass	456.25119
SMILES	CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C(=O)OC)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChI	InChI=1S/C27H36O6/c1-6-17(2)24-26(4,33-24)27(31)18(3)15-20-16-19(25(30)32-5)13-14-21(20)22(27)11-9-7-8-10-12-23(28)29/h7-13,15,17,20-22,24,31H,6,14,16H2,1-5H3,(H,28,29)/b8-7+,11-9+,12-10+/t17-,20-,21-,22+,24-,26+,27+/m1/s1
InChIKey	MKFMCRKTWMJGHB-HIIGJWGWSA-N

Species of Metabolite	Component	Source	Comments
Cladobotryumspecies (ncbitaxon:2040732)	-	PubMed (16408955)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Cladobotric acid E (CHEBI:199403) is a medium-chain fatty acid (CHEBI:59554)

IUPAC Name
(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-6-methoxycarbonyl-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid

Manual Xrefs	Databases
9865792	ChemSpider