EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:221523 - Spumigin 652

ChEBI IDCHEBI:221523
ChEBI NameSpumigin 652
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44N6O8
Net Charge0
Average Mass652.749
Monoisotopic Mass652.32206
SMILESCC(=O)OC(Cc1ccc(O)cc1)C(=O)NC(CCc1ccc(O)cc1)C(=O)N1C[C@@H](C)CC1C(=O)NC(C=O)CCCN=C(N)N
InChIInChI=1S/C33H44N6O8/c1-20-16-28(30(44)37-24(19-40)4-3-15-36-33(34)35)39(18-20)32(46)27(14-9-22-5-10-25(42)11-6-22)38-31(45)29(47-21(2)41)17-23-7-12-26(43)13-8-23/h5-8,10-13,19-20,24,27-29,42-43H,3-4,9,14-18H2,1-2H3,(H,37,44)(H,38,45)(H4,34,35,36)/t20-,24?,27?,28?,29?/m0/s1
InChIKeyRGNYKGKCLHZFNV-RUKLUMRPSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (27834904)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Spumigin 652 (CHEBI:221523) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
[1-[[1-[(4S)-2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate