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CHEBI:212057 - Keratinimicin D

ChEBI IDCHEBI:212057
ChEBI NameKeratinimicin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC84H89Cl2N7O34
Net Charge0
Average Mass1811.557
Monoisotopic Mass1809.48275
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]3OC(C)[C@H](O)[C@@H](O)[C@H]3O)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/C84H89Cl2N7O34/c1-30-61(99)66(104)69(107)82(119-30)127-74-68(106)65(103)53(29-95)124-84(74)126-73-50-23-37-24-51(73)121-48-18-13-36(22-43(48)86)72(125-54-27-44(87)71(117-3)31(2)118-54)60-79(113)91-58(81(115)116)41-25-38(96)26-49(122-83-70(108)67(105)64(102)52(28-94)123-83)55(41)40-20-34(11-16-46(40)97)56(76(110)93-60)90-77(111)57(37)89-75(109)45(19-32-7-5-4-6-8-32)88-78(112)59(62(100)33-9-14-39(120-50)15-10-33)92-80(114)63(101)35-12-17-47(98)42(85)21-35/h4-18,20-26,30-31,44-45,52-54,56-62,64-72,74,82-84,94-100,102-108H,19,27-29,87H2,1-3H3,(H,88,112)(H,89,109)(H,90,111)(H,91,113)(H,92,114)(H,93,110)(H,115,116)/t30?,31-,44-,45-,52+,53+,54-,56+,57+,58-,59+,60-,61-,62+,64+,65+,66+,67-,68-,69+,70-,71-,72+,74+,82-,83-,84-/m0/s1
InChIKeyIRTHRFHLWVUXGK-ZVTCYLODSA-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 D (CHEBI:212057) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(1S,2R,18R,19R,22S,25R,28R,40S)-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]-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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