Apicidin B (CHEBI:204100)

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CHEBI:204100 - Apicidin B

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ChEBI ID	CHEBI:204100
ChEBI Name	Apicidin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C33H47N5O6
Net Charge	0
Average Mass	609.768
Monoisotopic Mass	609.35263
SMILES	CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
InChI	InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t21?,25-,26-,28+,29-/m0/s1
InChIKey	HZWIJOWMGPTNRA-LAYXVCJNSA-N

Species of Metabolite	Component	Source	Comments
Fusariumspecies (ncbitaxon:29916)	-	PubMed (11856024)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Apicidin B (CHEBI:204100) is a oligopeptide (CHEBI:25676)

IUPAC Name
(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

Manual Xrefs	Databases
8070785	ChemSpider