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CHEBI:226384 - Cebulantin

Default Structure
ChEBI IDCHEBI:226384
ChEBI NameCebulantin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC95H131N23O26S3
Net Charge0
Average Mass2107.429
Monoisotopic Mass2105.87977
SMILESCC=C1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCC2C(=O)CN)[C@@H](C)CC)[C@H](C)SC[C@@H]2NC(=O)[C@H](NC1=O)[C@H](C)SC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)C(=CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(=CC)NC(=O)CNC(=O)[C@H](Cc1cnc3ccccc13)NC2=O
InChIInChI=1S/C95H131N23O26S3/c1-11-45(7)74(114-78(126)54-26-20-25-53(54)69(121)34-96)90(138)116-76-48(10)146-42-64-86(134)106-60(31-50-35-98-58-27-19-18-24-52(50)58)80(128)100-37-72(124)103-57(14-4)93(141)118-38-51(120)32-68(118)88(136)111-65(43-147-47(9)75(92(140)110-64)115-81(129)55(12-2)102-71(123)36-99-79(127)59(107-91(76)139)30-49-22-16-15-17-23-49)94(142)117-29-21-28-67(117)87(135)109-63-40-145-41-66(95(143)144)112-84(132)62(39-119)108-89(137)73(44(5)6)113-82(130)56(13-3)104-83(131)61(33-70(97)122)105-77(125)46(8)101-85(63)133/h12-19,22-24,27,35,44-48,51,53-54,59-68,73-76,98,119-120H,11,20-21,25-26,28-34,36-43,96H2,1-10H3,(H2,97,122)(H,99,127)(H,100,128)(H,101,133)(H,102,123)(H,103,124)(H,104,131)(H,105,125)(H,106,134)(H,107,139)(H,108,137)(H,109,135)(H,110,140)(H,111,136)(H,112,132)(H,113,130)(H,114,126)(H,115,129)(H,116,138)(H,143,144)/t45-,46-,47-,48-,51+,53?,54+,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,73-,74-,75+,76+/m0/s1
InChIKeyNFKAZFDQELSTCL-ZOSKEMBGSA-N
Species of MetaboliteComponentSourceComments
Saccharopolyspora cebuensis (ncbitaxon:418759) - PubMed (30843641)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cebulantin (CHEBI:226384) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(3R,6S,9S,15S,18S,21S)-21-[[(2S)-1-[(1S,2S,5R,8S,10R,20S,23R,26S,27S,30S)-27-[[(2S,3S)-2-[[(1R)-2-(2-aminoacetyl)cyclopentanecarbonyl]amino]-3-methylpentanoyl]amino]-30-benzyl-14,36-di(ethylidene)-10-hydroxy-20-(1H-indol-3-ylmethyl)-2,26-dimethyl-7,13,16,19,22,28,31,34,37,39-decaoxo-3,25-dithia-6,12,15,18,21,29,32,35,38,40-decazatricyclo[21.15.2.08,12]tetracontane-5-carbonyl]pyrrolidine-2-carbonyl]amino]-15-(2-amino-2-oxoethyl)-12-ethylidene-6-(hydroxymethyl)-18-methyl-5,8,11,14,17,20-hexaoxo-9-propan-2-yl-1-thia-4,7,10,13,16,19-hexazacyclodocosane-3-carboxylic acid