Octacosamicin B (CHEBI:221989)

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CHEBI:221989 - Octacosamicin B

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ChEBI ID	CHEBI:221989
ChEBI Name	Octacosamicin B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H54N4O9
Net Charge	0
Average Mass	638.803
Monoisotopic Mass	638.38908
SMILES	CC(CCC/C=C/C=C/CCCC(=O)/C=C/C=C/CCCCCN(O)C(=N)N)C(O)CC(O)CC(O)C(O)C(=O)NCC(=O)O
InChI	InChI=1S/C32H54N4O9/c1-24(27(39)21-26(38)22-28(40)30(43)31(44)35-23-29(41)42)17-13-9-5-2-3-6-10-14-18-25(37)19-15-11-7-4-8-12-16-20-36(45)32(33)34/h2-3,5-7,11,15,19,24,26-28,30,38-40,43,45H,4,8-10,12-14,16-18,20-23H2,1H3,(H3,33,34)(H,35,44)(H,41,42)/b5-2+,6-3+,11-7+,19-15+
InChIKey	YRBWJHGUKBSDDE-RLZHPBLRSA-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 B (CHEBI:221989) is a N-acyl-amino acid (CHEBI:51569)

IUPAC Name
2-[[(12E,14E,20E,22E)-28-[carbamimidoyl(hydroxy)amino]-2,3,5,7-tetrahydroxy-8-methyl-19-oxooctacosa-12,14,20,22-tetraenoyl]amino]acetic acid

Manual Xrefs	Databases
4948149	ChemSpider