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CHEBI:47725 - 4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN

Default Structure
ChEBI IDCHEBI:47725
ChEBI Name4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN
Stars
DownloadsMolfile
FormulaC73H91Cl2N10O26
Net Charge+3
Average Mass1595.481
Monoisotopic Mass1593.54666
SMILES[H]OC(=O)[C@]1([H])c2c([H])c(O[H])c([H])c(O[H])c2-c2c([H])c(c([H])c([H])c2O[H])[C@]2([H])C(=O)N([H])[C@]([H])(C(=O)N1[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](C([H])([H])[H])([N+]([H])([H])[H])C1([H])[H])c1c([H])c([H])c(c(Cl)c1[H])Oc1c([H])c3c([H])c(c1O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@](C([H])([H])[H])([N+]([H])([H])[H])C1([H])[H])Oc1c([H])c([H])c(c([H])c1Cl)[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[N+]([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])C(=O)N([H])[H])C(=O)N([H])[C@@]3([H])C(=O)N2[H]
InChIInChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+3/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1
InChIKeyXJHXLMVKYIVZTE-LOALFDMRSA-Q
ChEBI Ontology
Outgoing Relation(s)
4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCIN (CHEBI:47725) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(2S,3R,4S,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-2-{[(2R,4S,5R,6S)-4-ammonio-5-hydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-40-carboxy-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylammonio)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-pentadecaen-48-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl]oxy}-3-hydroxy-2,4-dimethyltetrahydro-2H-pyran-4-aminium (non-preferred name)PDBeChem
4-EPI-VANCOSAMINYL DERIVATIVE OF VANCOMYCINPDBeChem
Manual XrefsDatabases
VAXPDBeChem