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CHEBI:212015 - Keratinimicin A

ChEBI IDCHEBI:212015
ChEBI NameKeratinimicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC83H90Cl2N8O34
Net Charge0
Average Mass1814.561
Monoisotopic Mass1812.49365
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](O)[C@@H](NC(=O)[C@H](N)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/C83H90Cl2N8O34/c1-29-69(117-2)42(86)26-52(118-29)124-70-34-12-17-46(41(85)21-34)120-49-23-35-22-48(71(49)125-83-72(65(104)62(101)51(28-95)123-83)126-82-68(107)64(103)66(105)80(116)127-82)119-37-13-8-31(9-14-37)60(99)58(92-74(109)54(87)32-10-16-45(98)40(84)20-32)77(112)88-43(18-30-6-4-3-5-7-30)73(108)89-56(35)76(111)90-55-33-11-15-44(97)38(19-33)53-39(57(79(114)115)91-78(113)59(70)93-75(55)110)24-36(96)25-47(53)121-81-67(106)63(102)61(100)50(27-94)122-81/h3-17,19-25,29,42-43,50-52,54-70,72,80-83,94-107,116H,18,26-28,86-87H2,1-2H3,(H,88,112)(H,89,108)(H,90,111)(H,91,113)(H,92,109)(H,93,110)(H,114,115)/t29-,42-,43-,50+,51+,52-,54+,55+,56+,57-,58+,59-,60+,61+,62+,63-,64+,65-,66+,67-,68+,69-,70+,72+,80+,81-,82+,83-/m0/s1
InChIKeyGIBCRXPUTXELLK-DXCYXDMHSA-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 A (CHEBI:212015) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1S,2R,18R,19R,22S,25R,28R,40S)-19-[[(2R)-2-amino-2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-2-[(2R,4S,5R,6S)-4-amino-5-methoxy-6-methyloxan-2-yl]oxy-22-benzyl-5-chloro-48-[(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-18,32,37-trihydroxy-20,23,26,42,44-pentaoxo-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),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxylic acid