Klebsidin (CHEBI:219023)

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CHEBI:219023 - Klebsidin

ChEBI ID	CHEBI:219023
ChEBI Name	Klebsidin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C93H129N23O27S
Net Charge	0
Average Mass	2033.256
Monoisotopic Mass	2031.91490
SMILES	CCC(C)C1NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)CCC(C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C(=O)NC(CCSC)C(=O)NC(Cc2cncn2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NCC(=O)O)C(C)C)NC1=O
InChI	InChI=1S/C93H129N23O27S/c1-8-49(5)77-91(141)103-56(28-29-70(121)97-42-71(122)102-65(46-117)87(137)109-63(40-74(125)126)81(131)99-44-73(124)115-31-16-22-66(115)89(139)113-78(50(6)9-2)92(142)114-77)82(132)106-59(34-51-18-12-10-13-19-51)84(134)107-60(35-52-20-14-11-15-21-52)85(135)111-64(39-69(95)120)93(143)116-32-17-23-67(116)88(138)110-62(38-68(94)119)80(130)98-43-72(123)112-76(48(3)4)90(140)104-57(30-33-144-7)83(133)108-61(37-54-41-96-47-101-54)86(136)105-58(79(129)100-45-75(127)128)36-53-24-26-55(118)27-25-53/h10-15,18-21,24-27,41,47-50,56-67,76-78,117-118H,8-9,16-17,22-23,28-40,42-46H2,1-7H3,(H2,94,119)(H2,95,120)(H,96,101)(H,97,121)(H,98,130)(H,99,131)(H,100,129)(H,102,122)(H,103,141)(H,104,140)(H,105,136)(H,106,132)(H,107,134)(H,108,133)(H,109,137)(H,110,138)(H,111,135)(H,112,123)(H,113,139)(H,114,142)(H,125,126)(H,127,128)
InChIKey	XNBIEFNBLNDRGW-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Klebsiella pneumoniae 4541-2 (ncbitaxon:1455603)	-	PubMed (28106375)

Roles Classification

Chemical Role:

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

ChEBI Ontology

Outgoing Relation(s)
	Klebsidin (CHEBI:219023) is a peptide (CHEBI:16670)

IUPAC Name
2-[17-[[1-[[1-[[4-amino-1-[2-[[4-amino-1-[[2-[[1-[[1-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methylsulanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-20,23-di(butan-2-yl)-9-(hydroxymethyl)-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosan-6-yl]acetic acid

IUPAC Name

2-[17-[[1-[[1-[[4-amino-1-[2-[[4-amino-1-[[2-[[1-[[1-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methylsulanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-20,23-di(butan-2-yl)-9-(hydroxymethyl)-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosan-6-yl]acetic acid