Met004154: Avermectin B2b aglycone

Metabolite Information

Name

Avermectin B2b aglycone

IUPAC Name

(1R,4S,4'S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one

Molecular Formula

C33H48O9

Molecular Weight

588.7

Exact Mass

588.3298331

SMILES

CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1O)C)OC5(C4)CC(C(C(O5)C(C)C)C)O)O

InChIKey

CZMBJLNTFCNLGQ-QJEXIZKGSA-N

InChI

InChI=1S/C33H48O9/c1-17(2)29-21(6)26(34)15-32(42-29)14-24-13-23(41-32)11-10-19(4)27(35)18(3)8-7-9-22-16-39-30-28(36)20(5)12-25(31(37)40-24)33(22,30)38/h7-10,12,17-18,21,23-30,34-36,38H,11,13-16H2,1-6H3/b8-7+,19-10+,22-9+/t18-,21-,23+,24-,25-,26-,27-,28+,29+,30+,32-,33+/m0/s1