EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212048 - Keratinimicin B

Default Structure
ChEBI IDCHEBI:212048
ChEBI NameKeratinimicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC78H83Cl2N9O26
Net Charge0
Average Mass1633.465
Monoisotopic Mass1631.48263
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(C)O3)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)c2-c2cc3ccc2O)C[C@@H]1N
InChIInChI=1S/C78H83Cl2N9O26/c1-30-63(95)44(81)27-54(108-30)114-70-66(98)65(97)53(29-90)112-78(70)115-69-51-23-37-24-52(69)111-50-18-13-36(22-43(50)80)68(113-55-28-45(82)67(107-3)31(2)109-55)62-76(104)87-60(77(105)106)41-25-38(91)26-49(94)56(41)40-20-35(12-16-47(40)92)58(73(101)89-62)86-74(102)59(37)85-71(99)46(19-32-7-5-4-6-8-32)84-75(103)61(64(96)33-9-14-39(110-51)15-10-33)88-72(100)57(83)34-11-17-48(93)42(79)21-34/h4-18,20-26,30-31,44-46,53-55,57-68,70,78,90-98H,19,27-29,81-83H2,1-3H3,(H,84,103)(H,85,99)(H,86,102)(H,87,104)(H,88,100)(H,89,101)(H,105,106)/t30?,31-,44-,45-,46-,53+,54-,55-,57+,58+,59+,60-,61+,62-,63-,64+,65+,66-,67-,68+,70+,78-/m0/s1
InChIKeyOTZKSODHAKYYOG-ODWKDSDUSA-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 B (CHEBI:212048) 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]-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5R)-4-amino-5-hydroxy-6-methyloxan-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-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-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