PCIDB

KNApSAcK Metabolite C00044556

Metabolite

KNApSAcK Entry

id C00044556
Name Atroximasaponin E1
CAS RN 610272-73-6
Standard InChI InChI=1S/C69H102O32/c1-28-52(97-57-48(83)42(77)35(74)26-91-57)47(82)51(86)58(92-28)99-55-54(98-59-49(84)45(80)43(78)36(24-70)94-59)53(96-41(76)16-11-30-9-12-31(90-8)13-10-30)29(2)93-61(55)101-63(89)69-20-19-68(27-72)32(33(69)21-64(3,4)23-40(69)75)14-15-38-65(5)22-34(73)56(67(7,62(87)88)39(65)17-18-66(38,68)6)100-60-50(85)46(81)44(79)37(25-71)95-60/h9-14,16,28-29,33-40,42-61,70-75,77-86H,15,17-27H2,1-8H3,(H,87,88)/b16-11+/t28-,29+,33-,34-,35+,36+,37+,38+,39+,40+,42-,43+,44+,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,65+,66+,67-,68-,69-/m0/s1
Standard InChI (Main Layer) InChI=1S/C69H102O32/c1-28-52(97-57-48(83)42(77)35(74)26-91-57)47(82)51(86)58(92-28)99-55-54(98-59-49(84)45(80)43(78)36(24-70)94-59)53(96-41(76)16-11-30-9-12-31(90-8)13-10-30)29(2)93-61(55)101-63(89)69-20-19-68(27-72)32(33(69)21-64(3,4)23-40(69)75)14-15-38-65(5)22-34(73)56(67(7,62(87)88)39(65)17-18-66(38,68)6)100-60-50(85)46(81)44(79)37(25-71)95-60/h9-14,16,28-29,33-40,42-61,70-75,77-86H,15,17-27H2,1-8H3,(H,87,88)

Cluster

Phytochemical cluster No. 51
KCF-S cluster No. 4

Link

ChEMBL

By standard InChI
By standard InChI Main Layer

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
rosids 1

Family

family name count
Polygalaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Atroxima congolana 174494 Polygalaceae rosids Viridiplantae