CHEBI:201506 - delta2-Avermectin B1a

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name delta2-Avermectin B1a
ChEBI ID CHEBI:201506
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H72O14
Net Charge 0
Average Mass 873.090
Monoisotopic Mass 872.49221
InChI InChI=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/h12-15,17-19,25-26,28-31,33-34,36-45,49-50,52H,11,16,20-24H2,1-10H3
InChIKey HUCQMMKOSSBDDS-UHFFFAOYSA-N
SMILES O=C1OC2CC3(OC(C(C)C=C3)C(CC)C)OC(C2)CC=C(C(OC4OC(C(OC5OC(C(O)C(C5)OC)C)C(C4)OC)C)C(C=CC=C6C7(C1=CC(C(O)C7OC6)C)O)C)C
ChEBI Ontology
Outgoing delta2-Avermectin B1a (CHEBI:201506) is a macrolide (CHEBI:25106)
IUPAC Name
(2R,3S,4'S,6S,8'R,10'E,12'S,13'S,16'E,20'R,21'R,24'R)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one