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CHEBI:85488 - chloroeremomycin(2+)

ChEBI IDCHEBI:85488
ChEBI Namechloroeremomycin(2+)
Stars
DefinitionAn organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3.
Last Modified29 May 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC73H90Cl2N10O26
Net Charge+2
Average Mass1594.473
Monoisotopic Mass1592.53938
SMILESC[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[C@H]3C[C@](C)([NH3+])[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
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+2/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-P
ChEBI Ontology
Outgoing Relation(s)
chloroeremomycin(2+) (CHEBI:85488) is a organic cation (CHEBI:25697)
chloroeremomycin(2+) (CHEBI:85488) is conjugate acid of chloroeremomycin (CHEBI:29556)
Incoming Relation(s)
chloroeremomycin (CHEBI:29556) is conjugate base of chloroeremomycin(2+) (CHEBI:85488)
UniProt Name  Source
chloroeremomycinUniProt
Manual XrefsDatabases
CPD-14693MetaCyc
Citations