(6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (CHEBI:226544)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:226544 - (6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

Take structure to advanced search

ChEBI ID	CHEBI:226544
ChEBI Name	(6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C52H98N16O13
Net Charge	0
Average Mass	1155.455
Monoisotopic Mass	1154.74993
SMILES	CC[C@H](C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
InChI	InChI=1S/C52H98N16O13/c1-9-29(6)12-10-11-13-39(71)59-32(14-20-53)47(76)68-42(31(8)70)52(81)64-35(17-23-56)44(73)62-37-19-25-58-50(79)41(30(7)69)67-48(77)36(18-24-57)61-43(72)34(16-22-55)63-51(80)40(28(4)5)66-49(78)38(26-27(2)3)65-45(74)33(15-21-54)60-46(37)75/h27-38,40-42,69-70H,9-26,53-57H2,1-8H3,(H,58,79)(H,59,71)(H,60,75)(H,61,72)(H,62,73)(H,63,80)(H,64,81)(H,65,74)(H,66,78)(H,67,77)(H,68,76)/t29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,40?,41?,42?/m0/s1
InChIKey	XTCWWIBVCPEGJS-DSGRVOGGSA-N

Species of Metabolite	Component	Source	Comments
Paenibacillus polymyxa (ncbitaxon:1406)	-	PubMed (9666178)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	(6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide (CHEBI:226544) is a polypeptide (CHEBI:15841)

IUPAC Name
(6S)-N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide

Manual Xrefs	Databases
78445601	ChemSpider