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CHEBI:221742 - Anacyclamide A15

ChEBI IDCHEBI:221742
ChEBI NameAnacyclamide A15
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC79H107N19O23
Net Charge0
Average Mass1690.835
Monoisotopic Mass1689.77872
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2cncn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
InChIInChI=1S/C79H107N19O23/c1-5-41(2)65-76(118)83-39-62(104)88-52(32-45-18-22-48(100)23-19-45)71(113)91-55(35-63(105)106)72(114)89-51(26-27-60(81)102)69(111)94-57(36-64(107)108)79(121)98-30-12-17-59(98)75(117)96-66(43(4)99)77(119)84-38-61(103)87-50(15-9-10-28-80)68(110)93-56(33-46-20-24-49(101)25-21-46)78(120)97-29-11-16-58(97)74(116)92-54(34-47-37-82-40-85-47)70(112)86-42(3)67(109)90-53(73(115)95-65)31-44-13-7-6-8-14-44/h6-8,13-14,18-25,37,40-43,50-59,65-66,99-101H,5,9-12,15-17,26-36,38-39,80H2,1-4H3,(H2,81,102)(H,82,85)(H,83,118)(H,84,119)(H,86,112)(H,87,103)(H,88,104)(H,89,114)(H,90,109)(H,91,113)(H,92,116)(H,93,110)(H,94,111)(H,95,115)(H,96,117)(H,105,106)(H,107,108)/t41-,42-,43+,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,65-,66-/m0/s1
InChIKeyUEQHWHLUDMRVAA-OOJKBKLASA-N
Species of MetaboliteComponentSourceComments
Anabaenaspecies 90 (ncbitaxon:46234) - PubMed (20008171)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Anacyclamide A15 (CHEBI:221742) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,6S,12S,15S,21S,24S,27S,30S,36S,39S,42S,45R,48S)-6-(4-aminobutyl)-39-benzyl-36-[(2S)-butan-2-yl]-21-(carboxymethyl)-5,8,11,14,23,26,29,32,35,38,41,44,47-tridecahydroxy-12-[(1R)-1-hydroxyethyl]-24-(3-hydroxy-3-iminopropyl)-3,30-bis[(4-hydroxyphenyl)methyl]-45-(1H-imidazol-5-ylmethyl)-42-methyl-2,20-dioxo-1,4,7,10,13,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.015,19]henpentaconta-4,7,10,13,22,25,28,31,34,37,40,43,46-tridecaen-27-yl]acetic acid