Octacosamicin A (CHEBI:221995)

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CHEBI:221995 - Octacosamicin A

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ChEBI ID	CHEBI:221995
ChEBI Name	Octacosamicin A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C31H52N4O9
Net Charge	0
Average Mass	624.776
Monoisotopic Mass	624.37343
SMILES	N=C(N)N(O)CCCCC/C=C/C=C/C(=O)CCC/C=C/C=C/CCCCC(O)CC(O)CC(O)C(O)C(=O)NCC(=O)O
InChI	InChI=1S/C31H52N4O9/c32-31(33)35(44)20-16-12-8-4-7-10-14-18-24(36)17-13-9-5-2-1-3-6-11-15-19-25(37)21-26(38)22-27(39)29(42)30(43)34-23-28(40)41/h1-3,5,7,10,14,18,25-27,29,37-39,42,44H,4,6,8-9,11-13,15-17,19-23H2,(H3,32,33)(H,34,43)(H,40,41)/b3-1+,5-2+,10-7+,18-14+
InChIKey	JHJDTYDBQYAKEF-NMPSDRPFSA-N

Species of Metabolite	Component	Source	Comments
Amycolatopsis (ncbitaxon:1813)	-	PubMed (3198489)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Octacosamicin A (CHEBI:221995) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
2-[[(12E,14E,20E,22E)-28-[carbamimidoyl(hydroxy)amino]-2,3,5,7-tetrahydroxy-19-oxooctacosa-12,14,20,22-tetraenoyl]amino]acetic acid

Manual Xrefs	Databases
4948150	ChemSpider