Cladobotric acid A (CHEBI:198671)

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CHEBI:198671 - Cladobotric acid A

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ChEBI ID	CHEBI:198671
ChEBI Name	Cladobotric acid A
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Submitter	MetaboLights
Downloads	Molfile

Formula	C26H36O4
Net Charge	0
Average Mass	412.570
Monoisotopic Mass	412.26136
SMILES	CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChI	InChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25+,26+/m1/s1
InChIKey	UMJNSMGAKMOMGN-UCGSJFBRSA-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 A (CHEBI:198671) 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-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid

Manual Xrefs	Databases
9843482	ChemSpider