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CHEBI:227861 - Pseudophomin A

Default Structure
ChEBI IDCHEBI:227861
ChEBI NamePseudophomin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H97N9O16
Net Charge0
Average Mass1140.428
Monoisotopic Mass1139.70533
SMILESCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)CC)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/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,44+,45-,46+/m0/s1
InChIKeyJAYJEXYYCNLGOQ-ZICIXZSGSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - DOI (10.1016/s0031-9422(02)00617-9)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pseudophomin A (CHEBI:227861) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(4R)-5-[[(3S,6R,9S,12R,15R,18R,21R,22R)-3,18-bis[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
24724534ChemSpider