Cavinafungin A (CHEBI:223060)

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CHEBI:223060 - Cavinafungin A

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ChEBI ID	CHEBI:223060
ChEBI Name	Cavinafungin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C42H73N5O9
Net Charge	0
Average Mass	792.072
Monoisotopic Mass	791.54083
SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCOC(C)=O)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O
InChI	InChI=1S/C42H73N5O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(51)45-38(32(6)49)42(55)47-27-30(4)26-35(47)40(53)46-37(29(2)3)41(54)44-34(24-25-56-33(7)50)39(52)43-31(5)28-48/h15-16,28-32,34-35,37-38,49H,8-14,17-27H2,1-7H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)/b16-15-/t30-,31+,32-,34+,35+,37+,38+/m1/s1
InChIKey	DBROSQBUZSJJTF-DXRGBPBVSA-N

Species of Metabolite	Component	Source	Comments
Colispora cavincola (ncbitaxon:2074856)	-	PubMed (25636062)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Cavinafungin A (CHEBI:223060) is a oligopeptide (CHEBI:25676)

IUPAC Name
[(3S)-3-[[(2S)-2-[[(2S,4R)-1-[(2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-[[(2S)-1-oxopropan-2-yl]amino]butyl] acetate

Manual Xrefs	Databases
59005689	ChemSpider