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CHEBI:205845 - Pseudodesmin A

ChEBI IDCHEBI:205845
ChEBI NamePseudodesmin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H96N10O15
Net Charge0
Average Mass1125.417
Monoisotopic Mass1124.70566
SMILESCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H]1C(=O)N[C@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@@H]1C
InChIInChI=1S/C54H96N10O15/c1-13-15-16-17-18-19-34(67)25-42(69)56-36(22-28(3)4)47(71)57-35(20-21-41(55)68)46(70)64-45-33(12)79-54(78)44(32(11)14-2)63-51(75)40(27-66)61-48(72)37(23-29(5)6)58-50(74)39(26-65)60-49(73)38(24-30(7)8)59-52(76)43(31(9)10)62-53(45)77/h28-40,43-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,72)(H,62,77)(H,63,75)(H,64,70)/t32-,33+,34+,35+,36-,37-,38+,39+,40+,43+,44-,45+/m0/s1
InChIKeySBKWAHPUHRUGMG-YCDXGENYSA-N
Species of MetaboliteComponentSourceComments
Pseudomonasspecies (ncbitaxon:306) - DOI (10.1016/j.tet.2009.03.045)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pseudodesmin A (CHEBI:205845) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-2-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]pentanediamide
Manual XrefsDatabases
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