PCIDB

KNApSAcK Metabolite C00001133

Metabolite

KNApSAcK Entry

id C00001133
Name Ajugose
CAS RN 512-72-1
Standard InChI InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8?,9-,10?,11?,12?,13?,14+,15+,16+,17+,18-,19?,20+,21+,22+,23+,24+,25?,26?,27?,28?,29?,30-,31+,32+,33+,34+,35-,36+/m1/s1
Standard InChI (Main Layer) InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2

Cluster

Phytochemical cluster
KCF-S cluster No. 1212

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB C08238

CTD

By CAS RN