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avenacin A-1

MNXM43050 is deprecated and here replaced by MNXM735993
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM735993 Image of MNXM735993
referencechebi:27408
formulaC55H83NO21
global charge0
mol weight1094.255
InChIKeySYXUBXTYGFJFEH-PFTGTSLFSA-N
InChIInChI=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
SMILESCNC1=C(C(=O)O[C@H]2C[C@@]3(C)[C@@H](C[C@@]2(C)C=O)[C@@]24O[C@@H]2C[C@@H]2[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@@]2(C)[C@]4(C)C[C@@H]3O)C=CC=C1
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM735993
SMILES (mnx)[CH3:1][C@@:49]1([CH:23]=[O:59])[CH2:17][C@@H:32]2[C@:51]([CH3:3])([CH2:19][C@@H:36]1[O:74][C:45]([C:25]1=[CH:10][CH:8]=[CH:9][CH:11]=[C:26]1[NH:56][CH3:7])=[O:69])[C@@H:33]([OH:61])[CH2:18][C@@:54]1([CH3:6])[C@:53]3([CH3:5])[CH2:15][CH2:12][C@@H:30]4[C@:50]([CH3:2])([CH2:14][CH2:13][C@H:34]([O:75][C@H:48]5[C@H:44]([O:76][C@H:47]6[C@H:43]([OH:68])[C@@H:41]([OH:66])[C@H:38]([OH:63])[C@@H:28]([CH2:21][OH:58])[O:72]6)[C@@H:39]([OH:64])[C@@H:29]([O:73][C@H:46]6[C@H:42]([OH:67])[C@@H:40]([OH:65])[C@H:37]([OH:62])[C@@H:27]([CH2:20][OH:57])[O:71]6)[CH2:22][O:70]5)[C@@:52]4([CH3:4])[CH2:24][OH:60])[C@H:31]3[CH2:16][C@@H:35]3[C@:55]21[O:77]3
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:27408
chebi:27408
SYXUBXTYGFJFEH-PFTGTSLFSA-N 		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
SYXUBXTYGFJFEH-PFTGTSLFSA-N 		Avenacin A-1

seed.compound:cpd05822
seedM:cpd05822
SYXUBXTYGFJFEH-PFTGTSLFSA-N 		Avenacin A-1
avenacin
avenacin A-1
oat triterpenoid saponin

metacyc.compound:CPD-10678
metacycM:CPD-10678
SYXUBXTYGFJFEH-PFTGTSLFSA-N 		avenacin A-1
oat triterpenoid saponin

chebi:22677
chebi:2935
keggC:M_C08926
seedM:M_cpd05822 		secondary/obsolete/fantasy identifier