MM 55266 (CHEBI:221410)

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CHEBI:221410 - MM 55266

ChEBI ID	CHEBI:221410
ChEBI Name	MM 55266
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C86H89Cl5N8O35
Net Charge	0
Average Mass	1971.944
Monoisotopic Mass	1968.38729
SMILES	CN[C@@H]1C(=O)N[C@@H]2C(=O)N[C@H](C(=O)N[C@@H]3C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc4cc(Cl)c5O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]4NC(=O)CCCCCC(C)C)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O
InChI	InChI=1S/C86H89Cl5N8O35/c1-27(2)7-5-4-6-8-51(106)93-60-65(110)68(113)75(83(124)125)134-84(60)131-71-32-16-40(89)73(41(90)17-32)128-48-20-31-19-47(74(48)133-86-70(115)67(112)64(109)50(26-101)130-86)127-45-12-10-29(14-38(45)87)62(107)59-80(120)96-57(37-23-34(24-44(105)53(37)91)126-46-18-28(9-11-42(46)103)54(92-3)76(116)98-59)79(119)95-56(31)77(117)94-55-30-13-36(72(39(88)15-30)132-85-69(114)66(111)63(108)49(25-100)129-85)52-35(21-33(102)22-43(52)104)58(82(122)123)97-81(121)61(71)99-78(55)118/h9-24,27,49-50,54-71,75,84-86,92,100-105,107-115H,4-8,25-26H2,1-3H3,(H,93,106)(H,94,117)(H,95,119)(H,96,120)(H,97,121)(H,98,116)(H,99,118)(H,122,123)(H,124,125)/t49-,50+,54+,55-,56+,57+,58+,59+,60-,61+,62-,63+,64+,65+,66-,67-,68-,69-,70-,71-,75-,84-,85-,86-/m1/s1
InChIKey	KAEGQLAGEKEXIX-ONLGDKFQSA-N

Species of Metabolite	Component	Source	Comments
Amycolatopsis (ncbitaxon:1813)	-	PubMed (1917694)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	MM 55266 (CHEBI:221410) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,2R,18R,19S,22S,34S,37S,40R,52S)-2-[(2R,3R,4S,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-7-methyloctylidene)amino]oxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,21,26,31,35,38,47,49,54,56,59-undecahydroxy-22-(methylamino)-64-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-44-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid

IUPAC Name

(1S,2R,18R,19S,22S,34S,37S,40R,52S)-2-[(2R,3R,4S,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-7-methyloctylidene)amino]oxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,21,26,31,35,38,47,49,54,56,59-undecahydroxy-22-(methylamino)-64-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-44-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,62,65-heptacosaene-52-carboxylic acid

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78442921	ChemSpider