Crocacin B (CHEBI:204269)

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CHEBI:204269 - Crocacin B

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ChEBI ID	CHEBI:204269
ChEBI Name	Crocacin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H40N2O6
Net Charge	0
Average Mass	524.658
Monoisotopic Mass	524.28864
SMILES	CO[C@H]([C@H](C)[C@H](/C=C/c1ccccc1)OC)[C@@H](C)/C=C/C(C)=C/C(=O)N/C=C\C/C=C\C(=O)NCC(=O)O
InChI	InChI=1S/C30H40N2O6/c1-22(20-28(34)31-19-11-7-10-14-27(33)32-21-29(35)36)15-16-23(2)30(38-5)24(3)26(37-4)18-17-25-12-8-6-9-13-25/h6,8-20,23-24,26,30H,7,21H2,1-5H3,(H,31,34)(H,32,33)(H,35,36)/b14-10-,16-15+,18-17+,19-11-,22-20+/t23-,24+,26-,30-/m0/s1
InChIKey	KSYRCWWRVVIIEX-XUBYDZNKSA-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 B (CHEBI:204269) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
2-[[(2Z,5Z)-6-[[(2E,4E,6S,7S,8R,9S,10E)-7,9-dimethoxy-3,6,8-trimethyl-11-phenylundeca-2,4,10-trienoyl]amino]hexa-2,5-dienoyl]amino]acetic acid

Manual Xrefs	Databases
4977634	ChemSpider