TMC-2B (CHEBI:199570)

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CHEBI:199570 - TMC-2B

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ChEBI ID	CHEBI:199570
ChEBI Name	TMC-2B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C28H34N4O8
Net Charge	0
Average Mass	554.600
Monoisotopic Mass	554.23766
SMILES	COc1c(O)cc2c(c1O)CN(C(=O)[C@@H](N)Cc1cnc3ccccc13)[C@H](C(=O)N[C@@H](CC(C)CO)C(=O)O)C2
InChI	InChI=1S/C28H34N4O8/c1-14(13-33)7-21(28(38)39)31-26(36)22-9-15-10-23(34)25(40-2)24(35)18(15)12-32(22)27(37)19(29)8-16-11-30-20-6-4-3-5-17(16)20/h3-6,10-11,14,19,21-22,30,33-35H,7-9,12-13,29H2,1-2H3,(H,31,36)(H,38,39)/t14?,19-,21-,22-/m0/s1
InChIKey	WVYIXBYYAHYOIW-KQNCPTOESA-N

Species of Metabolite	Component	Source	Comments
Aspergillus oryzae (ncbitaxon:5062)	-	PubMed (9315076)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	TMC-2B (CHEBI:199570) is a oligopeptide (CHEBI:25676)

IUPAC Name
(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-4-methylpentanoic acid

Manual Xrefs	Databases
8134956	ChemSpider