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CHEBI:212029 - Keratinicyclin B

Default Structure
ChEBI IDCHEBI:212029
ChEBI NameKeratinicyclin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC77H81Cl2N9O27
Net Charge0
Average Mass1635.437
Monoisotopic Mass1633.46189
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@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/C77H81Cl2N9O27/c1-29-65(107-2)43(81)27-52(108-29)112-66-34-12-17-48(41(79)21-34)110-50-23-35-22-49(67(50)115-77-68(64(97)63(96)51(28-89)111-77)113-53-26-42(80)62(95)76(106)114-53)109-37-13-8-31(9-14-37)61(94)59(87-70(99)55(82)32-10-16-46(92)40(78)20-32)73(102)83-44(18-30-6-4-3-5-7-30)69(98)84-57(35)72(101)85-56-33-11-15-45(91)38(19-33)54-39(24-36(90)25-47(54)93)58(75(104)105)86-74(103)60(66)88-71(56)100/h3-17,19-25,29,42-44,51-53,55-66,68,76-77,89-97,106H,18,26-28,80-82H2,1-2H3,(H,83,102)(H,84,98)(H,85,101)(H,86,103)(H,87,99)(H,88,100)(H,104,105)/t29-,42-,43-,44-,51+,52-,53+,55+,56+,57+,58-,59+,60-,61+,62+,63+,64-,65-,66+,68+,76+,77-/m0/s1
InChIKeyAEVLWFIASHAORK-DUKPNVDBSA-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 B (CHEBI:212029) 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-[(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-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