Cladobotric acid B (CHEBI:202734)

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CHEBI:202734 - Cladobotric acid B

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ChEBI ID	CHEBI:202734
ChEBI Name	Cladobotric acid B
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Submitter	MetaboLights
Downloads	Molfile

Formula	C26H36O5
Net Charge	0
Average Mass	428.569
Monoisotopic Mass	428.25627
SMILES	CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(CO)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChI	InChI=1S/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+/t17-,20-,21-,22+,24-,25+,26+/m1/s1
InChIKey	STEBRTSBVYQRLU-GUBPHPOBSA-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 B (CHEBI:202734) 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-(hydroxymethyl)-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid

Manual Xrefs	Databases
9843860	ChemSpider