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CHEBI:140195 - 21-phosphorifampicin(2−)

ChEBI IDCHEBI:140195
ChEBI Name21-phosphorifampicin(2−)
Stars
ASCII Name21-phosphorifampicin(2-)
DefinitionAn organophosphate oxoanion obtained by deprotonation of the phosphate and 5-hydroxy groups as well as protonation of the tertiary amino group of 21-phosphorifampicin. It is the major species at pH 7.3 (according to Marvin v 6.2.0.).
Last Modified3 August 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC43H57N4O15P
Net Charge-2
Average Mass900.916
Monoisotopic Mass900.35690
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=N/N5CC[NH+](C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](OP(=O)([O-])[O-])[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C43H59N4O15P/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)26(6)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)39(60-27(7)48)25(5)34(49)24(4)38(21)62-63(55,56)57/h11-14,19-21,23-25,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H2,55,56,57)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1
InChIKeyDLPFYGTUMXCNLJ-WSSVZIAPSA-L
ChEBI Ontology
Outgoing Relation(s)
21-phosphorifampicin(2−) (CHEBI:140195) has functional parent rifampicin zwitterion (CHEBI:71365)
21-phosphorifampicin(2−) (CHEBI:140195) is a organophosphate oxoanion (CHEBI:58945)
21-phosphorifampicin(2−) (CHEBI:140195) is conjugate base of 21-phosphorifampicin (CHEBI:140276)
Incoming Relation(s)
21-phosphorifampicin (CHEBI:140276) is conjugate acid of 21-phosphorifampicin(2−) (CHEBI:140195)
IUPAC Name 
(2S,12Z,14E,16S,17S,18S,19S,20R,21S,22R,23S,24E)-21-(acetyloxy)-6,9,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-4-ium-1-yl)imino]methyl}-5-oxido-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-17-yl phosphate
UniProt Name  Source
21-phosphorifampicinUniProt
Manual XrefsDatabases
CPD-20026MetaCyc
Citations