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CHEBI:221729 - Anacyclamide A10

ChEBI IDCHEBI:221729
ChEBI NameAnacyclamide A10
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H72N12O14
Net Charge0
Average Mass1053.185
Monoisotopic Mass1052.52909
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2cnc3ccccc23)NC1=O
InChIInChI=1S/C49H72N12O14/c1-6-25(4)39-46(72)55-31(19-27-20-51-29-12-8-7-11-28(27)29)41(67)52-21-37(66)53-33(23-63)48(74)60-17-9-13-34(60)44(70)57-38(24(2)3)49(75)61-18-10-14-35(61)45(71)59-40(26(5)64)47(73)56-32(22-62)43(69)54-30(42(68)58-39)15-16-36(50)65/h7-8,11-12,20,24-26,30-35,38-40,51,62-64H,6,9-10,13-19,21-23H2,1-5H3,(H2,50,65)(H,52,67)(H,53,66)(H,54,69)(H,55,72)(H,56,73)(H,57,70)(H,58,68)(H,59,71)/t25-,26+,30-,31-,32-,33-,34-,35-,38-,39-,40-/m0/s1
InChIKeyTWBVBKLXMJGRPJ-WTPCWRIRSA-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 A10 (CHEBI:221729) is a oligopeptide (CHEBI:25676)
IUPAC Name 
3-[(3S,6S,12S,18S,21S,24S,27S,30S,33S)-21-[(2S)-butan-2-yl]-30-[(1R)-1-hydroxyethyl]-12,27-bis(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-2,5,11,14,17,20,23,26,29,32-decaoxo-3-propan-2-yl-1,4,10,13,16,19,22,25,28,31-decazatricyclo[31.3.0.06,10]hexatriacontan-24-yl]propanamide
Manual XrefsDatabases
64849014ChemSpider