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avenacin A-1

MNXM43050 is deprecated and here replaced by MNXM735993
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM735993

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₅₅H₈₃NO₂₁

charge

mass

1093.54576

reference

chebi:27408

InChIKey

SYXUBXTYGFJFEH-PFTGTSLFSA-N

InChI

InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1

SMILES

CNc1ccccc1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C[C@@]1(C)C=O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:27408 chebi:27408	avenacin A-1 3beta-{[beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta,23-dihydroxy-30-oxo-12beta,13-epoxyoleanan-21beta-yl 2-(methylamino)benzoate Avenacin A-1
kegg.compound:C08926 keggC:C08926	Avenacin A-1
seed.compound:cpd05822 seedM:cpd05822	Avenacin A-1 avenacin avenacin A-1 oat triterpenoid saponin
metacyc.compound:CPD-10678 metacycM:CPD-10678	avenacin A-1 oat triterpenoid saponin
chebi:22677 chebi:2935 keggC:M_C08926 seedM:M_cpd05822	secondary/obsolete/fantasy identifier