Caldoramide (CHEBI:227868)

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CHEBI:227868 - Caldoramide

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ChEBI ID	CHEBI:227868
ChEBI Name	Caldoramide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C37H59N5O6
Net Charge	0
Average Mass	669.908
Monoisotopic Mass	669.44653
SMILES	CC[C@H](C)[C@@H](C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChI	InChI=1S/C37H59N5O6/c1-14-25(8)33(37(47)42-27(28(48-13)21-29(42)43)20-26-18-16-15-17-19-26)41(12)36(46)32(24(6)7)40(11)35(45)30(22(2)3)38-34(44)31(23(4)5)39(9)10/h15-19,21-25,27,30-33H,14,20H2,1-13H3,(H,38,44)/t25-,27-,30-,31-,32-,33-/m0/s1
InChIKey	MQACVRQXFMGXAV-VAJPBVADSA-N

Species of Metabolite	Component	Source	Comments
Caldora penicillata (ncbitaxon:1702241)	-	PubMed (27380142)

ChEBI Ontology

Outgoing Relation(s)
	Caldoramide (CHEBI:227868) is a isoleucine derivative (CHEBI:24899)

IUPAC Name
(2S)-N-[(2S)-1-[[(2S,3S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

Manual Xrefs	Databases
58197046	ChemSpider