Cladobotric acid C (CHEBI:198010)

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CHEBI:198010 - Cladobotric acid C

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ChEBI ID	CHEBI:198010
ChEBI Name	Cladobotric acid C
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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@@H]1C(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/C26H36O4/c1-5-17(2)25-26(4,30-25)24-18(3)14-20-15-19(16-27)12-13-21(20)22(24)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24-25,27H,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	YSJJFYALBLUMAV-QWBZWFJASA-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 C (CHEBI:198010) is a medium-chain fatty acid (CHEBI:59554)

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

Manual Xrefs	Databases
9829257	ChemSpider