PCIDB

KNApSAcK Metabolite C00006777

Metabolite

KNApSAcK Entry

id C00006777
Name Monardaein
CAS RN 144606-89-3
Standard InChI InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27?,28?,34-,35?,36-,37?,38?,40-,41-,42-/m1/s1
Standard InChI (Main Layer) InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)

Cluster

Phytochemical cluster No. 15
KCF-S cluster No. 7

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB C08723

CTD

By CAS RN