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CHEBI:221814 - Anacyclamide D10

ChEBI IDCHEBI:221814
ChEBI NameAnacyclamide D10
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H70N16O13
Net Charge0
Average Mass1151.253
Monoisotopic Mass1150.53083
SMILESCC(C)[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)[C@H](Cc2cncn2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C54H70N16O13/c1-27(2)45-54(83)70-17-9-14-40(70)53(82)68-38(21-42(56)72)49(78)62-28(3)46(75)64-37(20-31-24-58-26-61-31)51(80)66-36(19-30-23-59-33-13-8-7-12-32(30)33)50(79)63-34(15-16-41(55)71)48(77)67-39(22-43(57)73)52(81)65-35(18-29-10-5-4-6-11-29)47(76)60-25-44(74)69-45/h4-8,10-13,23-24,26-28,34-40,45,59H,9,14-22,25H2,1-3H3,(H2,55,71)(H2,56,72)(H2,57,73)(H,58,61)(H,60,76)(H,62,78)(H,63,79)(H,64,75)(H,65,81)(H,66,80)(H,67,77)(H,68,82)(H,69,74)/t28-,34-,35-,36-,37-,38-,39-,40-,45-/m0/s1
InChIKeyHNUXFUMWJWYVHO-BEFHOLDESA-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 D10 (CHEBI:221814) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
3-[(3S,9S,12S,15S,18S,21S,24S,27S,30S)-12,27-bis(2-amino-2-oxoethyl)-9-benzyl-21-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-24-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-15-yl]propanamide
Manual XrefsDatabases
64849022ChemSpider