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CHEBI:201116 - Micropeptin SD979

ChEBI IDCHEBI:201116
ChEBI NameMicropeptin SD979
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H69N7O14
Net Charge0
Average Mass980.126
Monoisotopic Mass979.49025
SMILESCCCCCC(=O)N[C@@H](CC(=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]([C@@H](C)CC)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/C49H69N7O14/c1-8-10-11-12-37(59)50-35(25-39(61)62)44(64)54-41-28(6)70-49(69)40(26(3)4)53-45(65)36(24-30-15-19-32(58)20-16-30)55(7)48(68)42(27(5)9-2)56-38(60)22-21-33(47(56)67)51-43(63)34(52-46(41)66)23-29-13-17-31(57)18-14-29/h13-20,26-28,33-36,38,40-42,57-58,60H,8-12,21-25H2,1-7H3,(H,50,59)(H,51,63)(H,52,66)(H,53,65)(H,54,64)(H,61,62)/t27-,28+,33-,34-,35-,36-,38+,40-,41-,42-/m0/s1
InChIKeyGHKMHLKAFWFBIP-SOSZWBMDSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1016/s0040-4020(01)00141-7)
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 SD979 (CHEBI:201116) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]-3-(hexanoylamino)-4-oxobutanoic acid
Manual XrefsDatabases
8923810ChemSpider