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CHEBI:203561 - Micropeptin E

Default Structure
ChEBI IDCHEBI:203561
ChEBI NameMicropeptin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H71N7O14
Net Charge0
Average Mass994.153
Monoisotopic Mass993.50590
SMILESCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C50H71N7O14/c1-8-9-10-11-39(60)51-34(21-23-41(62)63)44(64)55-43-29(6)71-50(70)42(28(4)5)54-46(66)37(26-31-14-18-33(59)19-15-31)56(7)49(69)38(24-27(2)3)57-40(61)22-20-35(48(57)68)52-45(65)36(53-47(43)67)25-30-12-16-32(58)17-13-30/h12-19,27-29,34-38,40,42-43,58-59,61H,8-11,20-26H2,1-7H3,(H,51,60)(H,52,65)(H,53,67)(H,54,66)(H,55,64)(H,62,63)/t29-,34+,35+,36+,37+,38+,40-,42+,43+/m1/s1
InChIKeyACMHKGWLZHYQFH-YEZRCUTOSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa NIES-100 (ncbitaxon:449444) - PubMed (19260658)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Micropeptin E (CHEBI:203561) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4S)-4-(hexanoylamino)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
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