Thalabetaospiramide C (CHEBI:226941)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:226941 - Thalabetaospiramide C

Take structure to advanced search

ChEBI ID	CHEBI:226941
ChEBI Name	Thalabetaospiramide C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C44H61N5O9
Net Charge	0
Average Mass	803.998
Monoisotopic Mass	803.44693
SMILES	CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H]1C=CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C
InChI	InChI=1S/C44H61N5O9/c1-7-8-9-10-11-12-13-14-37(52)46-35(25-30-15-20-33(50)21-16-30)41(54)48-39(28(2)3)42(55)45-32-19-24-38(53)47-40(29(4)5)43(56)49(6)36(44(57)58-27-32)26-31-17-22-34(51)23-18-31/h12-13,15-24,28-29,32,35-36,39-40,50-51H,7-11,14,25-27H2,1-6H3,(H,45,55)(H,46,52)(H,47,53)(H,48,54)/b13-12-,24-19?/t32-,35+,36+,39+,40+/m1/s1
InChIKey	JAHUYDGVSJVDKF-OHHXILGESA-N

Species of Metabolite	Component	Source	Comments
Thalassospiraspecies CNJ-328 (ncbitaxon:1283305)	-	PubMed (23270364)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Thalabetaospiramide C (CHEBI:226941) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(Z)-N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-[[(3S,6S,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]dec-3-enamide