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CHEBI:199926 - Micropeptin LH1048

ChEBI IDCHEBI:199926
ChEBI NameMicropeptin LH1048
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H76N10O13
Net Charge0
Average Mass1049.237
Monoisotopic Mass1048.55933
SMILESCCCCCCCC(=O)N[C@@H](CCC(=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](Cc2ccccc2)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/C52H76N10O13/c1-6-7-8-9-13-18-40(64)56-36(24-26-42(66)67)46(69)60-44-31(4)75-51(74)43(30(2)3)59-47(70)38(28-33-19-21-34(63)22-20-33)61(5)50(73)39(29-32-15-11-10-12-16-32)62-41(65)25-23-37(49(62)72)58-45(68)35(57-48(44)71)17-14-27-55-52(53)54/h10-12,15-16,19-22,30-31,35-39,41,43-44,63,65H,6-9,13-14,17-18,23-29H2,1-5H3,(H,56,64)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,66,67)(H4,53,54,55)/t31-,35+,36+,37+,38+,39+,41-,43+,44+/m1/s1
InChIKeyCUCYHZCOKFGZNB-ZPBSQBHBSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - DOI (10.1016/j.tet.2013.09.054)
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 LH1048 (CHEBI:199926) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(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]-4-(octanoylamino)-5-oxopentanoic acid
Manual XrefsDatabases
78436555ChemSpider