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CHEBI:221755 - Anacyclamide A20P

Default Structure
ChEBI IDCHEBI:221755
ChEBI NameAnacyclamide A20P
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC92H138N24O27
Net Charge0
Average Mass2012.257
Monoisotopic Mass2011.01633
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C92H138N24O27/c1-12-47(8)75-91(142)111-65(42-117)87(138)102-48(9)78(129)112-66(43-118)92(143)116-27-19-25-67(116)88(139)110-61(31-51-35-95-55-22-15-13-20-53(51)55)79(130)98-39-70(123)104-63(33-68(94)121)80(131)99-41-73(126)114-76(49(10)119)89(140)101-40-71(124)103-58(28-44(2)3)82(133)109-64(34-74(127)128)85(136)108-62(32-52-36-96-56-23-16-14-21-54(52)56)84(135)105-57(24-17-18-26-93)81(132)106-59(29-45(4)5)83(134)107-60(30-46(6)7)86(137)115-77(50(11)120)90(141)100-37-69(122)97-38-72(125)113-75/h13-16,20-23,35-36,44-50,57-67,75-77,95-96,117-120H,12,17-19,24-34,37-43,93H2,1-11H3,(H2,94,121)(H,97,122)(H,98,130)(H,99,131)(H,100,141)(H,101,140)(H,102,138)(H,103,124)(H,104,123)(H,105,135)(H,106,132)(H,107,134)(H,108,136)(H,109,133)(H,110,139)(H,111,142)(H,112,129)(H,113,125)(H,114,126)(H,115,137)(H,127,128)/t47-,48-,49+,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,75-,76-,77-/m0/s1
InChIKeyFWBODVUADDDRLQ-MLSYFBHISA-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 A20P (CHEBI:221755) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,6S,9S,12S,21S,24S,27S,30S,33S,36S,39S,45S,51S,57S,60S)-30-(4-aminobutyl)-51-(2-amino-2-oxoethyl)-12-[(2S)-butan-2-yl]-21,45-bis[(1R)-1-hydroxyethyl]-3,9-bis(hydroxymethyl)-33,57-bis(1H-indol-3-ylmethyl)-6-methyl-24,27,39-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56,59-icosaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-icosazabicyclo[58.3.0]trihexacontan-36-yl]acetic acid