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CHEBI:212022 - Keratinimicin C

ChEBI IDCHEBI:212022
ChEBI NameKeratinimicin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC83H88Cl2N8O33
Net Charge0
Average Mass1796.546
Monoisotopic Mass1794.48308
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]3C[C@H](N)[C@@H](O)[C@H](O)O3)Oc3ccc(cc3)[C@@H](O)[C@@H](NC(=O)C(=O)c3ccc(O)c(Cl)c3)C(=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/C83H88Cl2N8O33/c1-30-70(116-2)44(87)27-54(117-30)123-71-35-12-17-48(42(85)21-35)119-51-23-36-22-50(72(51)126-83-73(68(105)66(103)53(29-95)122-83)124-55-26-43(86)64(101)81(115)125-55)118-38-13-8-32(9-14-38)62(99)60(92-79(112)63(100)34-11-16-47(98)41(84)20-34)77(110)88-45(18-31-6-4-3-5-7-31)74(107)89-58(36)76(109)90-57-33-10-15-46(97)39(19-33)56-40(59(80(113)114)91-78(111)61(71)93-75(57)108)24-37(96)25-49(56)120-82-69(106)67(104)65(102)52(28-94)121-82/h3-17,19-25,30,43-45,52-55,57-62,64-71,73,81-83,94-99,101-106,115H,18,26-29,86-87H2,1-2H3,(H,88,110)(H,89,107)(H,90,109)(H,91,111)(H,92,112)(H,93,108)(H,113,114)/t30-,43-,44-,45-,52+,53+,54-,55+,57+,58+,59-,60+,61-,62+,64+,65+,66+,67-,68-,69-,70-,71+,73+,81+,82-,83-/m0/s1
InChIKeyOZXFCKQRYCACGZ-BVGHDLCHSA-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)
Keratinimicin C (CHEBI:212022) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4-amino-5,6-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-19-[[2-(3-chloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-18,20,23,26,32,37,42,44-octahydroxy-35-[(2R,3S,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-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid