Homononactyl homononactate (CHEBI:202629)

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CHEBI:202629 - Homononactyl homononactate

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ChEBI ID	CHEBI:202629
ChEBI Name	Homononactyl homononactate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C22H38O7
Net Charge	0
Average Mass	414.539
Monoisotopic Mass	414.26175
SMILES	CC[C@@H](O)C[C@H]1CC[C@@H]([C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@H]([C@@H](C)C(=O)O)O2)O1
InChI	InChI=1S/C22H38O7/c1-5-15(23)11-17-7-10-20(27-17)14(4)22(26)29-16(6-2)12-18-8-9-19(28-18)13(3)21(24)25/h13-20,23H,5-12H2,1-4H3,(H,24,25)/t13-,14+,15-,16+,17-,18+,19-,20+/m1/s1
InChIKey	WGVQPPKZKAJDGR-NPCDJYPASA-N

Species of Metabolite	Component	Source	Comments
Bacillus pumilus (ncbitaxon:1408)	-	PubMed (25044594)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Homononactyl homononactate (CHEBI:202629) is a dicarboxylic acid (CHEBI:35692)

IUPAC Name
(2R)-2-[(2R,5S)-5-[(2S)-2-[(2S)-2-[(2S,5R)-5-[(2R)-2-hydroxybutyl]oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid

Manual Xrefs	Databases
78436901	ChemSpider