Dityromycin (CHEBI:203018)

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CHEBI:203018 - Dityromycin

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ChEBI ID	CHEBI:203018
ChEBI Name	Dityromycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C67H88N10O16
Net Charge	0
Average Mass	1289.495
Monoisotopic Mass	1288.63798
SMILES	COc1ccc2cc1Oc1ccc(cc1)C=C1C(=O)O[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](c3ccccc3)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C(C)C)C(=O)NC(=C(CO)C3CO3)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1C)C2O
InChI	InChI=1S/C67H88N10O16/c1-35(2)50-59(81)69-51(40-19-15-14-16-20-40)64(86)77-30-18-22-45(77)62(84)74(11)54(36(3)4)60(82)70-52(43(33-78)49-34-91-49)65(87)76-29-17-21-44(76)58(80)71-53-57(79)41-25-28-47(90-13)48(32-41)93-42-26-23-39(24-27-42)31-46(67(89)92-38(7)56(72(8)9)61(83)68-50)73(10)66(88)55(37(5)6)75(12)63(53)85/h14-16,19-20,23-28,31-32,35-38,44-45,49-51,53-57,78-79H,17-18,21-22,29-30,33-34H2,1-13H3,(H,68,83)(H,69,81)(H,70,82)(H,71,80)/t38-,44+,45+,49?,50+,51+,53+,54+,55+,56+,57?/m1/s1
InChIKey	RSUZULAECJTHIX-RBZOKQBQSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	DOI (10.1016/s0040-4039(00)82090-0)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Dityromycin (CHEBI:203018) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(1S,4S,13S,16S,22S,25S,28S,29R,47S)-28-(dimethylamino)-44-hydroxy-10-[2-hydroxy-1-(oxiran-2-yl)ethylidene]-40-methoxy-14,29,46,49-tetramethyl-22-phenyl-13,25,47-tri(propan-2-yl)-30,38-dioxa-2,8,11,14,20,23,26,46,49-nonazahexacyclo[30.12.5.234,37.139,43.04,8.016,20]dopentaconta-32,34(52),35,37(51),39,41,43(50)-heptaene-3,9,12,15,21,24,27,31,45,48-decone