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CHEBI:29534 - avermectin B1a

ChEBI IDCHEBI:29534
ChEBI Nameavermectin B1a
Stars
ASCII Nameavermectin B1a
Last Modified3 August 2014
DownloadsMolfile
FormulaC48H72O14
Net Charge0
Average Mass873.090
Monoisotopic Mass872.49221
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](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
InChIInChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
InChIKeyRRZXIRBKKLTSOM-XPNPUAGNSA-N
Species of MetaboliteComponentSourceComments
Streptomyces avermitilis (ncbitaxon:33903) - PubMed (464561)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
avermectin B1a (CHEBI:29534) is a avermectin (CHEBI:50344)
Incoming Relation(s)
22,23-dihydroavermectin B1a (CHEBI:63941) has functional parent avermectin B1a (CHEBI:29534)
abamectin (CHEBI:39214) has part avermectin B1a (CHEBI:29534)
IUPAC Name 
(2aE,4E,5'S,6S,6'R,7S,8E,11R,13S,15S,17aR,20R,20aR,20bS)-20,20b-dihydroxy-5',6,8,19-tetramethyl-6'-[(1S)-1-methylpropyl]-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]benzodioxacyclooctadecine-13,2'-pyran]-7-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-α-L-arabino-hexopyranoside
Synonyms  Source
Avermectin B1aKEGG COMPOUND
abamectin component B1aChemIDplus
Manual XrefsDatabases
C11983KEGG COMPOUND
LMPK04000024LIPID MAPS
CPD-12963MetaCyc
8VSDB
8BPDB
Registry NumbersSources
Beilstein:3645625Beilstein
CAS:65195-55-3KEGG COMPOUND
CAS:65195-55-3ChemIDplus