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CHEBI:140276 - 21-phosphorifampicin

ChEBI IDCHEBI:140276
ChEBI Name21-phosphorifampicin
Stars
DefinitionA member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group.
Last Modified26 February 2018
SubmitterSteve
DownloadsMolfile
FormulaC43H59N4O15P
Net Charge0
Average Mass902.932
Monoisotopic Mass902.37145
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(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)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1
InChIKeyDLPFYGTUMXCNLJ-WSSVZIAPSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
21-phosphorifampicin (CHEBI:140276) has functional parent rifampicin (CHEBI:28077)
21-phosphorifampicin (CHEBI:140276) is a N-iminopiperazine (CHEBI:46847)
21-phosphorifampicin (CHEBI:140276) is a N-methylpiperazine (CHEBI:46920)
21-phosphorifampicin (CHEBI:140276) is a cyclic ketal (CHEBI:59779)
21-phosphorifampicin (CHEBI:140276) is a hydrazone (CHEBI:38532)
21-phosphorifampicin (CHEBI:140276) is a phosphate monoester (CHEBI:7794)
21-phosphorifampicin (CHEBI:140276) is a rifamycins (CHEBI:26580)
21-phosphorifampicin (CHEBI:140276) is a semisynthetic derivative (CHEBI:72588)
21-phosphorifampicin (CHEBI:140276) is conjugate acid of 21-phosphorifampicin(2−) (CHEBI:140195)
Incoming Relation(s)
21-phosphorifampicin(2−) (CHEBI:140195) is conjugate base of 21-phosphorifampicin (CHEBI:140276)
IUPAC Name 
(2S,12Z,14E,16S,17S,18S,19S,20R,21S,22R,23S,24E)-5,6,9,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-17-(phosphonooxy)-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
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CPD-20026MetaCyc
Citations