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CHEBI:221555 - Spumigin 582a

ChEBI IDCHEBI:221555
ChEBI NameSpumigin 582a
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38N6O7
Net Charge0
Average Mass582.658
Monoisotopic Mass582.28020
SMILESNC(N)=NCCCC(C=O)NC(=O)C1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C29H38N6O7/c30-29(31)32-13-1-3-20(17-36)33-26(40)24-4-2-14-35(24)28(42)23(15-18-5-9-21(37)10-6-18)34-27(41)25(39)16-19-7-11-22(38)12-8-19/h5-12,17,20,23-25,37-39H,1-4,13-16H2,(H,33,40)(H,34,41)(H4,30,31,32)/t20?,23-,24?,25+/m0/s1
InChIKeyNUDLACNKYRKLHR-DBMPWETRSA-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 582a (CHEBI:221555) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxamide