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CHEBI:224847 - Chloropolysporin C

ChEBI IDCHEBI:224847
ChEBI NameChloropolysporin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC77H79Cl3N8O30
Net Charge0
Average Mass1702.864
Monoisotopic Mass1700.39677
SMILESCN[C@H](C(=O)N[C@H]1C(=O)N[C@H](c2ccc(O)c(Cl)c2)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@@H](N)[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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1
InChIInChI=1S/C77H79Cl3N8O30/c1-26-59(96)40(81)23-50(111-26)116-66-30-7-13-44(38(79)17-30)112-46-19-32-20-47(68(46)118-77-65(102)63(100)61(98)49(25-90)115-77)113-45-14-8-31(18-39(45)80)67(117-76-64(101)62(99)60(97)48(24-89)114-76)58(87-69(103)52(82-2)27-3-9-33(91)10-4-27)73(107)84-54(29-6-12-42(94)37(78)16-29)70(104)85-55(32)72(106)83-53-28-5-11-41(93)35(15-28)51-36(21-34(92)22-43(51)95)56(75(109)110)86-74(108)57(66)88-71(53)105/h3-22,26,40,48-50,52-67,76-77,82,89-102H,23-25,81H2,1-2H3,(H,83,106)(H,84,107)(H,85,104)(H,86,108)(H,87,103)(H,88,105)(H,109,110)/t26-,40-,48-,49-,50+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63+,64-,65-,66+,67-,76+,77+/m1/s1
InChIKeyZRPIIHCQSYHVEJ-OPNBPFFFSA-N
Species of MetaboliteComponentSourceComments
Saccharopolyspora (ncbitaxon:1835) - PubMed (3446221)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Chloropolysporin C (CHEBI:224847) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1R,2S,18R,19R,22R,25S,28R,40S)-2-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5,15-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[[(2S)-2-(4-hydroxyphenyl)-2-(methylamino)acetyl]amino]-20,23,26,42,44-pentaoxo-18,48-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Manual XrefsDatabases
78443260ChemSpider