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CHEBI:221296 - Nunapeptin

ChEBI IDCHEBI:221296
ChEBI NameNunapeptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC99H165N23O27
Net Charge0
Average Mass2109.543
Monoisotopic Mass2108.22453
SMILESC=C(NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)/C(=C/C)NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C1CCCN1C(=O)/C(=C/C)NC(=O)CC(O)CCCCCCCCC)C(C)C)C(C)C)C(C)CC)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(=O)NC(C(=O)N/C(=C\C)C(=O)NC1C(=O)NC(C)C(=O)NC(CCN)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)OC1C)C(C)C)C(C)C
InChIInChI=1S/C99H165N23O27/c1-26-32-33-34-35-36-37-39-62(125)44-70(126)109-65(31-6)98(147)122-43-38-40-69(122)91(140)104-54(18)79(128)101-53(17)78(127)102-58(22)83(132)115-71(47(7)8)92(141)105-56(20)81(130)110-63(29-4)86(135)113-67(45-123)89(138)118-74(50(13)14)95(144)119-75(51(15)27-2)96(145)107-55(19)80(129)103-59(23)84(133)116-72(48(9)10)93(142)106-60(24)85(134)117-73(49(11)12)94(143)111-64(30-5)87(136)121-77-61(25)149-99(148)76(52(16)28-3)120-90(139)68(46-124)114-88(137)66(41-42-100)112-82(131)57(21)108-97(77)146/h29-31,47-54,56-62,66-69,71-77,123-125H,19,26-28,32-46,100H2,1-18,20-25H3,(H,101,128)(H,102,127)(H,103,129)(H,104,140)(H,105,141)(H,106,142)(H,107,145)(H,108,146)(H,109,126)(H,110,130)(H,111,143)(H,112,131)(H,113,135)(H,114,137)(H,115,132)(H,116,133)(H,117,134)(H,118,138)(H,119,144)(H,120,139)(H,121,136)/b63-29-,64-30-,65-31-
InChIKeyNVSQQGJQHRAZND-VOUVGNCQSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (25784695)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Nunapeptin (CHEBI:221296) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[1-[[1-[[1-[[1-[[1-[[(Z)-1-[[1-[[1-[[1-[[3-[[1-[[1-[[1-[[1-[[(Z)-1-[[9-(2-aminoethyl)-3-butan-2-yl-6-(hydroxymethyl)-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-1-oxobut-2-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(Z)-2-(3-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide