CB-182597 (CHEBI:199014)

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

CHEBI:199014 - CB-182597

ChEBI ID	CHEBI:199014
ChEBI Name	CB-182597
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C73H111N17O26
Net Charge	0
Average Mass	1642.784
Monoisotopic Mass	1641.78862
SMILES	CCC(C)CCCCCCC(=O)N[C@@H](Cc1cnc2ccccc12)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C(O)C(=O)O)C(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)NC(C(C)CC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)O[C@@H]1C
InChI	InChI=1S/C73H111N17O26/c1-9-35(3)19-13-11-12-14-23-51(93)80-45(28-40-32-77-42-21-16-15-20-41(40)42)65(106)83-44(24-25-54(96)97)63(104)85-47(30-50(76)92)68(109)88-59-39(7)116-73(115)58(36(4)10-2)87-70(111)57(37(5)27-55(98)99)86-67(108)46(29-49(75)91)81-52(94)33-78-69(110)60(61(102)72(113)114)89-64(105)43(22-17-18-26-74)82-66(107)48(31-56(100)101)84-62(103)38(6)79-53(95)34-90(8)71(59)112/h15-16,20-21,32,35-39,43-48,57-61,77,102H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,110)(H,79,95)(H,80,93)(H,81,94)(H,82,107)(H,83,106)(H,84,103)(H,85,104)(H,86,108)(H,87,111)(H,88,109)(H,89,105)(H,96,97)(H,98,99)(H,100,101)(H,113,114)/t35?,36?,37?,38-,39+,43+,44+,45-,46+,47-,48-,57?,58-,59-,60-,61?/m0/s1
InChIKey	KAKYOQNTDNDQSB-QTIDSXHJSA-N

Species of Metabolite	Component	Source	Comments
Streptomyces fradiae (ncbitaxon:1906)	-	PubMed (21102596)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	CB-182597 (CHEBI:199014) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(4R)-5-[[(2S)-4-amino-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

IUPAC Name

(4R)-5-[[(2S)-4-amino-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
78445382	ChemSpider