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CHEBI:212010 - Keratinicyclin A

ChEBI IDCHEBI:212010
ChEBI NameKeratinicyclin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H82ClN7O33
Net Charge0
Average Mass1656.961
Monoisotopic Mass1655.46421
SMILESCO[C@H]1[C@H](C)O[C@@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)Oc3ccc(cc3)[C@H]3OC(=O)N[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)C[C@@H]1N
InChIInChI=1S/C76H82ClN7O33/c1-26-61(106-2)37(78)23-46(107-26)113-63-30-11-15-40(36(77)18-30)109-43-20-31-19-42(64(43)114-75-65(57(93)54(90)45(25-86)112-75)115-74-60(96)56(92)58(94)72(104)117-74)108-33-12-8-28(9-13-33)62-52(84-76(105)116-62)69(100)79-38(16-27-6-4-3-5-7-27)66(97)80-49(31)68(99)81-48-29-10-14-39(88)34(17-29)47-35(50(71(102)103)82-70(101)51(63)83-67(48)98)21-32(87)22-41(47)110-73-59(95)55(91)53(89)44(24-85)111-73/h3-15,17-22,26,37-38,44-46,48-63,65,72-75,85-96,104H,16,23-25,78H2,1-2H3,(H,79,100)(H,80,97)(H,81,99)(H,82,101)(H,83,98)(H,84,105)(H,102,103)/t26-,37-,38-,44+,45+,46-,48+,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,60+,61-,62+,63+,65+,72+,73-,74+,75-/m0/s1
InChIKeyPQAHJVSDLKKUPG-ZEAWWCTDSA-N
Species of MetaboliteComponentSourceComments
Amycolatopsis (ncbitaxon:1813) - PubMed (30617293)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Keratinicyclin A (CHEBI:212010) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1S,2R,18R,22R,25S,28R,31R,43S)-2-[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-25-benzyl-5-chloro-51-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-35,40-dihydroxy-20,23,26,29,45,47-hexaoxo-38-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,19-trioxa-21,24,27,30,44,46-hexazanonacyclo[29.14.2.23,6.214,17.18,12.132,36.010,28.018,22.037,42]tripentaconta-3,5,8,10,12(51),14(50),15,17(49),32(48),33,35,37(42),38,40,52-pentadecaene-43-carboxylic acid