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CHEBI:75963 - chloroorienticin B(1+)

ChEBI IDCHEBI:75963
ChEBI Namechloroorienticin B(1+)
Stars
DefinitionAn organic cation obtained by deprotonation of the carboxy groups and protonation of the two free amino groups of chloroorienticin B.
Last Modified24 October 2013
SubmitterKAX
DownloadsMolfile
FormulaC66H76Cl2N9O24
Net Charge+1
Average Mass1450.279
Monoisotopic Mass1448.43748
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)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p+1/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1
InChIKeyATHQCOUEZPBNLP-JWYJDYCQSA-O
ChEBI Ontology
Outgoing Relation(s)
chloroorienticin B(1+) (CHEBI:75963) is a ammonium ion derivative (CHEBI:35274)
chloroorienticin B(1+) (CHEBI:75963) is a organic cation (CHEBI:25697)
chloroorienticin B(1+) (CHEBI:75963) is conjugate acid of chloroorienticin B (CHEBI:76058)
Incoming Relation(s)
chloroorienticin B (CHEBI:76058) is conjugate base of chloroorienticin B(1+) (CHEBI:75963)
UniProt Name  Source
chloroorienticin BUniProt
Manual XrefsDatabases
CPD-15748MetaCyc
Citations