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CHEBI:198975 - Micropeptin SF995

ChEBI IDCHEBI:198975
ChEBI NameMicropeptin SF995
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H73N11O12
Net Charge0
Average Mass996.177
Monoisotopic Mass995.54402
SMILESCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2cnc3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C48H73N11O12/c1-8-10-11-18-35(60)53-33(23-37(62)63)42(65)57-39-27(6)71-47(70)38(25(3)4)56-43(66)34(22-28-24-52-30-16-13-12-15-29(28)30)58(7)46(69)40(26(5)9-2)59-36(61)20-19-32(45(59)68)55-41(64)31(54-44(39)67)17-14-21-51-48(49)50/h12-13,15-16,24-27,31-34,36,38-40,52,61H,8-11,14,17-23H2,1-7H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,49,50,51)/t26-,27+,31-,32-,33-,34-,36+,38-,39-,40-/m0/s1
InChIKeyTWXCIJLXMTYXKC-ASZZHDLXSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/s0040-4020(99)00597-9)
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 SF995 (CHEBI:198975) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-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
8781376ChemSpider