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vancomycin aglycone

MNXM146457 is deprecated and here replaced by MNXM728831
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM728831

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	0

formula

C₅₃H₅₁Cl₂N₈O₁₇

charge

-1

mass

1141.27547

reference

chebi:77981

InChIKey

JHIKFOISFAQTJQ-YZANBJIASA-M

InChI

InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-1/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1

SMILES

C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3[O-])Oc2ccc(cc2Cl)[C@H]1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77981 chebi:77981	vancomycin aglycone (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-{[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino}-48-oxido-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylate vancomycin aglycone(1-)
seed.compound:cpd31296 seedM:cpd31296 kegg.compound:C20719 keggC:C20719	Vancomycin aglycone
seed.compound:cpd31989 seedM:cpd31989	aglucovancomycin B balhimycin aglycon vancomycin aglycone
CHEBI:75954 chebi:75954	vancomycin aglycone zwitterion
CHEBI:47724 chebi:47724	vancomycin aglycone (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37,48-hexahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2(3,6).2(14,17).1(8,12).1(29,33).0(10,25).0(34,39)]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid Aglucovancomycin B Balhimycin aglycon
metacyc.compound:CPD-15745 metacycM:CPD-15745	vancomycin aglycone aglucovancomycin B balhimycin aglycon
keggC:M_C20719 seedM:M_cpd31296 seedM:M_cpd31989	secondary/obsolete/fantasy identifier