Berninamycin D (CHEBI:213914)

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CHEBI:213914 - Berninamycin D

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ChEBI ID	CHEBI:213914
ChEBI Name	Berninamycin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C45H45N13O13S
Net Charge	0
Average Mass	1008.000
Monoisotopic Mass	1007.29805
SMILES	C=C1NC(=O)c2nc(oc2C)C(=C)NC(=O)[C@H](C(C)(C)O)NC(=O)C(=C)NC(=O)c2nc(oc2C)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc(n2)-c2ccc(C(N)=O)nc2-c2coc(n2)C(=C)NC1=O
InChI	InChI=1S/C45H45N13O13S/c1-11-24-43-57-30(22(8)71-43)39(66)48-17(3)35(62)58-32(45(9,10)68)40(67)50-19(5)42-56-29(21(7)70-42)38(65)47-16(2)34(61)49-18(4)41-53-26(14-69-41)31-23(12-13-25(51-31)33(46)60)44-54-27(15-72-44)36(63)55-28(20(6)59)37(64)52-24/h11-15,20,28,32,59,68H,2-5H2,1,6-10H3,(H2,46,60)(H,47,65)(H,48,66)(H,49,61)(H,50,67)(H,52,64)(H,55,63)(H,58,62)/b24-11-/t20-,28+,32-/m1/s1
InChIKey	ACYFBJUVNSGWDG-QGQKNWORSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces bernensis (ncbitaxon:1337893)	-	PubMed (7844041)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Berninamycin D (CHEBI:213914) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(14S,17Z,27S)-17-ethylidene-14-[(1R)-1-hydroxyethyl]-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide

Manual Xrefs	Databases
8593952	ChemSpider