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CHEBI:211276 - Spumigin B2

ChEBI IDCHEBI:211276
ChEBI NameSpumigin B2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H42N6O8
Net Charge0
Average Mass626.711
Monoisotopic Mass626.30641
SMILESC[C@H]1C[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)O)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIInChI=1S/C31H42N6O8/c1-18-15-25(27(41)36-24(30(44)45)3-2-14-34-31(32)33)37(17-18)29(43)23(13-8-19-4-9-21(38)10-5-19)35-28(42)26(40)16-20-6-11-22(39)12-7-20/h4-7,9-12,18,23-26,38-40H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,41)(H,44,45)(H4,32,33,34)/t18-,23+,24+,25-,26+/m0/s1
InChIKeyMNCDUGJJFHDUNT-XAQLEQOKSA-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 B2 (CHEBI:211276) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2R)-5-(diaminomethylideneamino)-2-[[(2S,4S)-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]pentanoic acid
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