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CHEBI:227276 - Salinipeptin C

Default Structure
ChEBI IDCHEBI:227276
ChEBI NameSalinipeptin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC97H148N24O24S
Net Charge0
Average Mass2066.462
Monoisotopic Mass2065.08190
SMILESC/C=C(\NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)/C(=C/C)NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)NC(=O)[C@@H](C)NC(=O)[C@H]1CCCN1C(=O)/C(=C/C)N1CN(C)[C@@H](C)C1=O)C(C)C)[C@H](C)CC)C(=O)N[C@@H](C(=O)N[C@H]1CS/C=C\NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@H](C)CC
InChIInChI=1S/C97H148N24O24S/c1-20-52(13)76(94(142)113-67-47-146-42-39-100-91(139)74(50(9)10)114-85(133)64(43-49(7)8)111-88(67)136)116-83(131)60(23-4)106-87(135)66(46-122)105-73(125)45-101-81(129)62(35-37-71(98)123)110-93(141)77(53(14)21-2)117-92(140)75(51(11)12)115-86(134)65(44-58-31-27-26-28-32-58)112-84(132)63(36-38-72(99)124)109-80(128)55(16)102-78(126)54(15)103-82(130)59(22-3)107-90(138)70-34-29-40-119(70)96(144)61(24-5)108-79(127)56(17)104-89(137)69-33-30-41-120(69)97(145)68(25-6)121-48-118(19)57(18)95(121)143/h22-28,31-32,39,42,49-57,62-67,69-70,74-77,122H,20-21,29-30,33-38,40-41,43-48H2,1-19H3,(H2,98,123)(H2,99,124)(H,100,139)(H,101,129)(H,102,126)(H,103,130)(H,104,137)(H,105,125)(H,106,135)(H,107,138)(H,108,127)(H,109,128)(H,110,141)(H,111,136)(H,112,132)(H,113,142)(H,114,133)(H,115,134)(H,116,131)(H,117,140)/b42-39-,59-22-,60-23-,61-24-,68-25-/t52-,53-,54-,55-,56-,57+,62-,63-,64+,65+,66+,67+,69-,70-,74+,75+,76-,77-/m1/s1
InChIKeyUKTBKRCZCSGHAB-KLHMHWFDSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (30753052)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Salinipeptin C (CHEBI:227276) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2R)-N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-[[(2R)-5-amino-1-[[2-[[(2S)-3-hydroxy-1-[[(Z)-1-[[(2R,3R)-3-methyl-1-[[(2Z,6S,9S,12R)-9-(2-methylpropyl)-5,8,11-trioxo-6-propan-2-yl-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(Z)-2-[[(2R)-1-[(Z)-2-[[(2R)-2-[[(2R)-1-[(Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]but-2-enoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide