Gramillin A (CHEBI:210611)

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CHEBI:210611 - Gramillin A

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ChEBI ID	CHEBI:210611
ChEBI Name	Gramillin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C35H58N8O12S2
Net Charge	0
Average Mass	847.027
Monoisotopic Mass	846.36156
SMILES	CCCCCCCC[C@@H]1NC(=O)[C@H](CC(O)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)OC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N2
InChI	InChI=1S/C35H58N8O12S2/c1-4-5-6-7-8-9-10-20-30(49)42-24-16-56-57-17-25(43-34(24)53)35(54)55-27(46)12-11-19(36)29(48)39-21(13-18(2)3)31(50)41-23(15-44)33(52)40-22(32(51)38-20)14-26(45)28(37)47/h18-26,44-45H,4-17,36H2,1-3H3,(H2,37,47)(H,38,51)(H,39,48)(H,40,52)(H,41,50)(H,42,49)(H,43,53)/t19-,20-,21-,22-,23-,24-,25-,26?/m0/s1
InChIKey	CZXJCEODNNZLBX-BYBKDHMRSA-N

Species of Metabolite	Component	Source	Comments
Fusarium graminearum (ncbitaxon:5518)	-	PubMed (30395461)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Gramillin A (CHEBI:210611) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
3-[(1R,4S,7S,10S,13S,16S,22R)-16-amino-10-(hydroxymethyl)-13-(2-methylpropyl)-4-octyl-3,6,9,12,15,19,21,27-octaoxo-20-oxa-24,25-dithia-2,5,8,11,14,28-hexazabicyclo[20.4.2]octacosan-7-yl]-2-hydroxypropanamide

Manual Xrefs	Databases
78440595	ChemSpider