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CHEBI:220452 - Spumigin A

ChEBI IDCHEBI:220452
ChEBI NameSpumigin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44N6O7
Net Charge0
Average Mass612.728
Monoisotopic Mass612.32715
SMILESC[C@H]1C[C@@H](C(=O)NC(CO)CCCN=C(N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIInChI=1S/C31H44N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,19,22,25-27,38-41H,2-3,8,13-18H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22?,25+,26-,27+/m0/s1
InChIKeyLRHLULGPZSFCCN-NBJYBXKZSA-N
Species of MetaboliteComponentSourceComments
Nodulariaspeciesmigena AV1 (ncbitaxon:284707) - DOI (10.1016/s0040-4039(97)01192-1)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Spumigin A (CHEBI:220452) is a dipeptide (CHEBI:46761)
IUPAC Name 
(2S,4S)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide
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