EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:220403 - Cystargamide

ChEBI IDCHEBI:220403
ChEBI NameCystargamide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H59N7O13
Net Charge0
Average Mass954.047
Monoisotopic Mass953.41708
SMILESCCCCCCCC1OC1C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc3ccc(O)cc23)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)NCC(=O)O[C@@H]1C
InChIInChI=1S/C49H59N7O13/c1-3-4-5-6-10-13-38-43(69-38)49(67)55-41-27(2)68-40(61)26-51-47(65)42(29-14-16-31(57)17-15-29)56-46(64)37(23-30-25-50-34-19-18-32(58)24-33(30)34)53-44(62)35(20-21-39(59)60)52-45(63)36(54-48(41)66)22-28-11-8-7-9-12-28/h7-9,11-12,14-19,24-25,27,35-38,41-43,50,57-58H,3-6,10,13,20-23,26H2,1-2H3,(H,51,65)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,59,60)/t27-,35+,36+,37+,38?,41+,42+,43?/m1/s1
InChIKeyDMHJDKJBUGFFAY-XWILHKPASA-N
Species of MetaboliteComponentSourceComments
Kitasatospora cystarginea (ncbitaxon:58350) - PubMed (24927492)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cystargamide (CHEBI:220403) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
3-[(6S,9S,12S,15S,18S,19R)-15-benzyl-18-[(3-heptyloxirane-2-carbonyl)amino]-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-12-yl]propanoic acid
Manual XrefsDatabases
34246541ChemSpider