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CHEBI:221569 - Spumigin K

ChEBI IDCHEBI:221569
ChEBI NameSpumigin K
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42N6O7
Net Charge0
Average Mass610.712
Monoisotopic Mass610.31150
SMILESCC1C[C@@H](C(=O)N[C@@H]2CCCN(C(=N)N)C2O)N(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C(O)CCc2ccc(O)cc2)C1
InChIInChI=1S/C31H42N6O7/c1-18-15-25(27(41)34-23-3-2-14-36(29(23)43)31(32)33)37(17-18)30(44)24(16-20-6-11-22(39)12-7-20)35-28(42)26(40)13-8-19-4-9-21(38)10-5-19/h4-7,9-12,18,23-26,29,38-40,43H,2-3,8,13-17H2,1H3,(H3,32,33)(H,34,41)(H,35,42)/t18?,23-,24-,25+,26?,29?/m1/s1
InChIKeyCUYCVKFWPTWZJN-XLOUHILKSA-N
Species of MetaboliteComponentSourceComments
Sphaerospermopsis torques-reginae ITEP-024 (ncbitaxon:984208) - PubMed (28876933)
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 K (CHEBI:221569) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S)-N-[(3R)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-1-[(2R)-2-[[2-hydroxy-4-(4-hydroxyphenyl)butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-methylpyrrolidine-2-carboxamide