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CHEBI:219900 - Spumigin H

ChEBI IDCHEBI:219900
ChEBI NameSpumigin H
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H40N6O6
Net Charge0
Average Mass580.686
Monoisotopic Mass580.30093
SMILESNC(N)=NCCCC(C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C30H40N6O6/c31-30(32)33-16-4-8-22(19-37)34-27(40)25-9-5-17-36(25)29(42)24(15-12-20-6-2-1-3-7-20)35-28(41)26(39)18-21-10-13-23(38)14-11-21/h1-3,6-7,10-11,13-14,19,22,24-26,38-39H,4-5,8-9,12,15-18H2,(H,34,40)(H,35,41)(H4,31,32,33)/t22?,24-,25+,26-/m1/s1
InChIKeyVBJAVXUALMEUNC-SLRGTUBMSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena (ncbitaxon:70799) - PubMed (19691450)
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 H (CHEBI:219900) is a N-acyl-amino acid (CHEBI:51569)
IUPAC Name 
(2S)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
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