MM 55268 (CHEBI:221405)

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CHEBI:221405 - MM 55268

ChEBI ID	CHEBI:221405
ChEBI Name	MM 55268
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C87H91Cl5N8O35
Net Charge	0
Average Mass	1985.971
Monoisotopic Mass	1982.40295
SMILES	CCCCCCCCCC(=O)N[C@H]1[C@H](O[C@H]2c3cc(Cl)c(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@@H](O)[C@H]3NC(=O)[C@H](NC)c5ccc(O)c(c5)Oc5cc(O)c(Cl)c(c5)[C@@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@@H]3C(=O)N[C@@H]2C(=O)NC(C(=O)O)c2cc(O)cc(O)c2-c2cc3cc(Cl)c2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C87H91Cl5N8O35/c1-3-4-5-6-7-8-9-10-52(107)94-61-66(111)69(114)76(84(125)126)135-85(61)132-72-33-18-41(90)74(42(91)19-33)129-49-22-32-21-48(75(49)134-87-71(116)68(113)65(110)51(28-102)131-87)128-46-14-12-30(16-39(46)88)63(108)60-81(121)97-58(38-25-35(26-45(106)54(38)92)127-47-20-29(11-13-43(47)104)55(93-2)77(117)99-60)80(120)96-57(32)78(118)95-56-31-15-37(73(40(89)17-31)133-86-70(115)67(112)64(109)50(27-101)130-86)53-36(23-34(103)24-44(53)105)59(83(123)124)98-82(122)62(72)100-79(56)119/h11-26,50-51,55-72,76,85-87,93,101-106,108-116H,3-10,27-28H2,1-2H3,(H,94,107)(H,95,118)(H,96,120)(H,97,121)(H,98,122)(H,99,117)(H,100,119)(H,123,124)(H,125,126)/t50-,51-,55+,56-,57+,58+,59?,60+,61+,62-,63+,64-,65-,66+,67+,68+,69-,70+,71+,72-,76-,85+,86-,87-/m0/s1
InChIKey	YMMGERHTUDYWJN-DXDAXJJZSA-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 55268 (CHEBI:221405) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(1S,2S,18R,19R,22R,34R,37R,40S)-2-[(2R,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(1-hydroxydecylideneamino)oxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,21,26,31,35,38,47,49,54,56,59-undecahydroxy-22-(methylamino)-44,64-bis[[(2S,3R,4R,5R,6S)-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,2S,18R,19R,22R,34R,37R,40S)-2-[(2R,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(1-hydroxydecylideneamino)oxan-2-yl]oxy-5,15,32,43,65-pentachloro-18,21,26,31,35,38,47,49,54,56,59-undecahydroxy-22-(methylamino)-44,64-bis[[(2S,3R,4R,5R,6S)-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

Manual Xrefs	Databases
78442920	ChemSpider