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CHEBI:207081 - Pseudophomin B

ChEBI IDCHEBI:207081
ChEBI NamePseudophomin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H101N9O16
Net Charge0
Average Mass1168.482
Monoisotopic Mass1167.73663
SMILESCCCCCCCCC[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/C57H101N9O16/c1-13-16-17-18-19-20-21-22-37(69)28-44(70)58-39(25-31(4)5)50(74)59-38(23-24-45(71)72)49(73)66-48-36(12)82-57(81)47(35(11)15-3)65-54(78)43(30-68)63-51(75)40(26-32(6)7)60-53(77)42(29-67)62-52(76)41(27-33(8)9)61-55(79)46(34(10)14-2)64-56(48)80/h31-43,46-48,67-69H,13-30H2,1-12H3,(H,58,70)(H,59,74)(H,60,77)(H,61,79)(H,62,76)(H,63,75)(H,64,80)(H,65,78)(H,66,73)(H,71,72)/t34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,46+,47-,48+/m0/s1
InChIKeyQLBHHKHBJWIIDN-VSZHWASFSA-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 B (CHEBI:207081) 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-hydroxydodecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Manual XrefsDatabases
78440228ChemSpider