eprinomectin component B1a (CHEBI:82597)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:82597 - eprinomectin component B_1a

Take structure to advanced search

ChEBI ID	CHEBI:82597
ChEBI Name	eprinomectin component B_1a
Stars
ASCII Name	eprinomectin component B1a
Definition	An avermectin analogue that is avermectin A_1a in which the methoxy group attached to the tetrahydrobenzofuranyl moiety is replaced by a hydroxy group and in which the hydroxy group at position 4 of the terminal 2,6-dideoxy-3-O-methyl-α-L-arabino-hyxopoyranosyl group is replaced by an acetamido group.
Last Modified	11 August 2014
Submitter	Gareth Owen
Downloads	Molfile

Formula	C50H75NO14
Net Charge	0
Average Mass	914.143
Monoisotopic Mass	913.51876
SMILES	[H][C@@]12C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@]4([H])[C@H](O)C(C)=C[C@@]([H])(C(=O)O[C@@H](C1)C[C@]1(C=C[C@H](C)[C@@]([H])([C@@H](C)CC)O1)O2)[C@]34O
InChI	InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44-,45+,46-,47+,49+,50+/m0/s1
InChIKey	ZKWQQXZUCOBISE-NQMKODOQSA-N

ChEBI Ontology

Outgoing Relation(s)
	eprinomectin component B_1a (CHEBI:82597) is a acetamides (CHEBI:22160)
	eprinomectin component B_1a (CHEBI:82597) is a avermectin analogue (CHEBI:82599)
	eprinomectin component B_1a (CHEBI:82597) is a disaccharide derivative (CHEBI:63353)
	eprinomectin component B_1a (CHEBI:82597) is a organic heteropentacyclic compound (CHEBI:38164)
	eprinomectin component B_1a (CHEBI:82597) is a semisynthetic derivative (CHEBI:72588)
	eprinomectin component B_1a (CHEBI:82597) is a spiroketal (CHEBI:72600)
Incoming Relation(s)
Incoming Relation(s)	eprinomectin (CHEBI:82596) has part eprinomectin component B_1a (CHEBI:82597)

IUPAC Name
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-6'-[(2S)-butan-2-yl]-20,20b-dihydroxy-5',6,8,19-tetramethyl-17-oxo-5',6,6',10,11,14,15,17,17a,20,20a,20b-dodecahydro-2H,7H-spiro[11,15-methanofuro[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2'-pyran]-7-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranoside

Synonyms	Source
(4''R)-4''-(acetylamino)-5-O-demethyl-4''-deoxyavermectin A_1a	ChemIDplus
eprinomectin B_1a	ChEBI

Registry Numbers	Sources
Reaxys:10325533	Reaxys
CAS:133305-88-1	ChemIDplus

Citations