Takaokamycin (CHEBI:222810)

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CHEBI:222810 - Takaokamycin

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ChEBI ID	CHEBI:222810
ChEBI Name	Takaokamycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C55H69ClN10O14
Net Charge	0
Average Mass	1129.666
Monoisotopic Mass	1128.46832
SMILES	C/C=C\[C@H]1C[C@H]2C(=O)O[C@H](C)[C@@H](NC(=O)[C@H](CC3C[C@H]3[N+](=O)[O-])NC(=O)c3ccc(Cl)n3O)C(=O)NC([C@H](C)c3ccccc3)C(=O)NC(CC3C[C@H]3[N+](=O)[O-])C(=O)N[C@@H]([C@H](C)c3ccccc3)C(=O)NC([C@@H](C)CC)C(=O)N2C1
InChI	InChI=1S/C55H69ClN10O14/c1-7-15-32-22-42-55(74)80-31(6)47(62-49(68)37(23-35-25-40(35)65(76)77)57-50(69)39-20-21-43(56)64(39)75)53(72)61-45(29(4)33-16-11-9-12-17-33)51(70)58-38(24-36-26-41(36)66(78)79)48(67)60-46(30(5)34-18-13-10-14-19-34)52(71)59-44(28(3)8-2)54(73)63(42)27-32/h7,9-21,28-32,35-38,40-42,44-47,75H,8,22-27H2,1-6H3,(H,57,69)(H,58,70)(H,59,71)(H,60,67)(H,61,72)(H,62,68)/b15-7-/t28-,29+,30+,31+,32-,35?,36?,37-,38?,40+,41+,42-,44?,45?,46-,47+/m0/s1
InChIKey	YOUXQVRIWHZWQN-LVNLQJMCSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces (ncbitaxon:1883)	-	PubMed (6732903)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	Takaokamycin (CHEBI:222810) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
N-[(2S)-1-[[(6S,15R,16R,19S,21R)-3-[(2S)-butan-2-yl]-16-methyl-9-[[(2R)-2-nitrocyclopropyl]methyl]-2,5,8,11,14,18-hexaoxo-6,12-bis[(1R)-1-phenylethyl]-21-[(Z)-prop-1-enyl]-17-oxa-1,4,7,10,13-pentazabicyclo[17.3.0]docosan-15-yl]amino]-3-[(2R)-2-nitrocyclopropyl]-1-oxopropan-2-yl]-5-chloro-1-hydroxypyrrole-2-carboxamide

Manual Xrefs	Databases
78445722	ChemSpider