EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:223546 - WAP-8294A1

ChEBI IDCHEBI:223546
ChEBI NameWAP-8294A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC72H109N17O21
Net Charge0
Average Mass1548.762
Monoisotopic Mass1547.79839
SMILESCCCCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCC(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2cnc3ccccc23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1
InChIInChI=1S/C72H109N17O21/c1-8-9-11-20-42-32-55(93)79-52(37-91)68(105)87-58(60(97)61(76)98)70(107)86-51(36-90)62(99)78-35-56(94)88(6)53(30-40-18-12-10-13-19-40)69(106)85-48(29-38(2)3)65(102)80-45(23-16-27-73)63(100)81-46(25-26-57(95)96)64(101)84-50(33-54(75)92)67(104)83-49(31-41-34-77-44-22-15-14-21-43(41)44)66(103)82-47(24-17-28-74)71(108)89(7)59(39(4)5)72(109)110-42/h10,12-15,18-19,21-22,34,38-39,42,45-53,58-60,77,90-91,97H,8-9,11,16-17,20,23-33,35-37,73-74H2,1-7H3,(H2,75,92)(H2,76,98)(H,78,99)(H,79,93)(H,80,102)(H,81,100)(H,82,103)(H,83,104)(H,84,101)(H,85,106)(H,86,107)(H,87,105)(H,95,96)
InChIKeyFWROJRTZGTXNCS-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Lysobacterspecies (ncbitaxon:72226) - PubMed (9917006)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
WAP-8294A1 (CHEBI:223546) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[33-(2-amino-1-hydroxy-2-oxoethyl)-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid
Manual XrefsDatabases
78444690ChemSpider