PCIDB

KNApSAcK Metabolite C00002931

Metabolite

KNApSAcK Entry

id C00002931
Name Mallotusinic acid
CAS RN 66421-47-4
Standard InChI InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/t21?,26-,36+,38-,39?,46-,48-/m0/s1
Standard InChI (Main Layer) InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(44(68)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)12-6-20(74-35-14(40(63)64)5-18(52)29(57)34(35)62)31(59)33(61)24(12)23-10(43(67)77-38)3-17(51)28(56)32(23)60/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)

Cluster

Phytochemical cluster No. 81
KCF-S cluster No. 226

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB C10235

CTD

By CAS RN