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CHEBI:221774 - Anacyclamide A9P

ChEBI IDCHEBI:221774
ChEBI NameAnacyclamide A9P
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H79N11O16
Net Charge0
Average Mass1114.265
Monoisotopic Mass1113.57063
SMILESCC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC2=O)cc1
InChIInChI=1S/C52H79N11O16/c1-27(2)16-19-79-31-14-12-30(13-15-31)22-35-47(73)59-38(25-43(68)69)50(76)60-37(24-42(66)67)49(75)55-32(10-7-8-17-53)44(70)56-33(20-28(3)4)45(71)58-36(23-41(54)65)48(74)57-34(21-29(5)6)46(72)62-39(26-64)52(78)63-18-9-11-40(63)51(77)61-35/h12-16,28-29,32-40,64H,7-11,17-26,53H2,1-6H3,(H2,54,65)(H,55,75)(H,56,70)(H,57,74)(H,58,71)(H,59,73)(H,60,76)(H,61,77)(H,62,72)(H,66,67)(H,68,69)/t32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKeyAJQSPEKZRLZWLQ-LCQMPJFHSA-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 A9P (CHEBI:221774) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S)-15-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-18-(carboxymethyl)-3-(hydroxymethyl)-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-6,12-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetic acid