Crocacin D (CHEBI:205696)

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CHEBI:205696 - Crocacin D

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ChEBI ID	CHEBI:205696
ChEBI Name	Crocacin D
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C31H44N2O6
Net Charge	0
Average Mass	540.701
Monoisotopic Mass	540.31994
SMILES	COC(=O)CNC(=O)CCC/C=C\NC(=O)/C=C(C)/C=C/[C@H](C)[C@H](OC)[C@H](C)[C@H](/C=C/c1ccccc1)OC
InChI	InChI=1S/C31H44N2O6/c1-23(21-29(35)32-20-12-8-11-15-28(34)33-22-30(36)38-5)16-17-24(2)31(39-6)25(3)27(37-4)19-18-26-13-9-7-10-14-26/h7,9-10,12-14,16-21,24-25,27,31H,8,11,15,22H2,1-6H3,(H,32,35)(H,33,34)/b17-16+,19-18+,20-12-,23-21+/t24-,25+,27-,31-/m0/s1
InChIKey	YIOSSWUAQNGRSJ-NRHCNNMKSA-N

Species of Metabolite	Component	Source	Comments
Chondromyces crocatus (ncbitaxon:52)	-	DOI (10.1002/(sici)1099-0690(199905)1999:5<1085::aid-ejoc1085>3.0.co;2-g)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	Crocacin D (CHEBI:205696) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
methyl 2-[[(Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hex-5-enoyl]amino]acetate

Manual Xrefs	Databases
8705893	ChemSpider