Malformin B4 (CHEBI:227631)

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CHEBI:227631 - Malformin B4

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ChEBI ID	CHEBI:227631
ChEBI Name	Malformin B4
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C23H39N5O5S2
Net Charge	0
Average Mass	529.729
Monoisotopic Mass	529.23926
SMILES	CC[C@@H](C)[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N2
InChI	InChI=1S/C23H39N5O5S2/c1-7-12(5)17-22(32)25-14-9-34-35-10-15(24-19(14)29)20(30)26-16(11(3)4)21(31)27-18(13(6)8-2)23(33)28-17/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t12-,13+,14+,15+,16-,17-,18+/m0/s1
InChIKey	PIXYPRXKMCTYQV-RJBILPHGSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus niger (ncbitaxon:5061)	-	PubMed (7763777)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Malformin B4 (CHEBI:227631) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-[(2R)-butan-2-yl]-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

Manual Xrefs	Databases
62490280	ChemSpider