Aspergillide D (CHEBI:217434)

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CHEBI:217434 - Aspergillide D

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ChEBI ID	CHEBI:217434
ChEBI Name	Aspergillide D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C40H49N5O8
Net Charge	0
Average Mass	727.859
Monoisotopic Mass	727.35811
SMILES	COc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccc(O)cc3)N(C)C(=O)[C@H](Cc3ccc(OC)cc3)NC2=O)cc1
InChI	InChI=1S/C40H49N5O8/c1-24(2)35-40(51)45-20-6-7-33(45)37(48)41-31(21-25-10-16-29(52-4)17-11-25)36(47)42-32(22-26-12-18-30(53-5)19-13-26)39(50)44(3)34(38(49)43-35)23-27-8-14-28(46)15-9-27/h8-19,24,31-35,46H,6-7,20-23H2,1-5H3,(H,41,48)(H,42,47)(H,43,49)/t31-,32-,33-,34+,35-/m0/s1
InChIKey	GXJNHGQMYBROHH-ISWDJSIVSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	DOI (10.1016/j.tetlet.2017.02.005)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Aspergillide D (CHEBI:217434) is a cyclic peptide (CHEBI:23449)

IUPAC Name
(3S,6R,9S,12S,15S)-6-[(4-hydroxyphenyl)methyl]-9,12-bis[(4-methoxyphenyl)methyl]-7-methyl-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone

Manual Xrefs	Databases
61360299	ChemSpider