Keratinicyclin C (CHEBI:212065)

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CHEBI:212065 - Keratinicyclin C

ChEBI ID	CHEBI:212065
ChEBI Name	Keratinicyclin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C71H75ClN8O25
Net Charge	0
Average Mass	1475.865
Monoisotopic Mass	1474.45319
SMILES	CO[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]3OC(=O)N[C@H]3C(=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
InChI	InChI=1S/C71H75ClN8O25/c1-27-56(85)39(73)24-48(97-27)103-63-58(87)57(86)47(26-81)101-70(63)104-62-45-20-33-21-46(62)100-44-16-12-32(19-38(44)72)61(102-49-25-40(74)59(96-3)28(2)98-49)54-68(92)78-53(69(93)94)37-22-34(82)23-43(84)50(37)36-18-31(11-15-42(36)83)51(65(89)79-54)77-66(90)52(33)76-64(88)41(17-29-7-5-4-6-8-29)75-67(91)55-60(105-71(95)80-55)30-9-13-35(99-45)14-10-30/h4-16,18-23,27-28,39-41,47-49,51-61,63,70,81-87H,17,24-26,73-74H2,1-3H3,(H,75,91)(H,76,88)(H,77,90)(H,78,92)(H,79,89)(H,80,95)(H,93,94)/t27?,28-,39-,40-,41-,47+,48-,49-,51+,52+,53-,54-,55+,56-,57+,58-,59-,60+,61+,63+,70-/m0/s1
InChIKey	NCGSJZWZGVQTMS-XHASBCFDSA-N

Species of Metabolite	Component	Source	Comments
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 C (CHEBI:212065) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,2R,18R,22R,25S,28R,31R,43S)-51-[(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-25-benzyl-5-chloro-35,38,40-trihydroxy-20,23,26,29,45,47-hexaoxo-7,13,19-trioxa-21,24,27,30,44,46-hexazanonacyclo[29.14.2.23,6.214,17.18,12.132,36.010,28.018,22.037,42]tripentaconta-3,5,8,10,12(51),14(50),15,17(49),32(48),33,35,37(42),38,40,52-pentadecaene-43-carboxylic acid

IUPAC Name

(1S,2R,18R,22R,25S,28R,31R,43S)-51-[(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-25-benzyl-5-chloro-35,38,40-trihydroxy-20,23,26,29,45,47-hexaoxo-7,13,19-trioxa-21,24,27,30,44,46-hexazanonacyclo[29.14.2.23,6.214,17.18,12.132,36.010,28.018,22.037,42]tripentaconta-3,5,8,10,12(51),14(50),15,17(49),32(48),33,35,37(42),38,40,52-pentadecaene-43-carboxylic acid