EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:202774 - Pteratide II

ChEBI IDCHEBI:202774
ChEBI NamePteratide II
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H80N8O10
Net Charge0
Average Mass1001.280
Monoisotopic Mass1000.59974
SMILESCC[C@H](C)[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C54H80N8O10/c1-16-34(7)45-53(70)60(14)44(32(4)5)54(71)72-37(10)43(56-47(64)39-25-21-18-22-26-39)52(69)59(13)41(27-31(2)3)50(67)58(12)36(9)48(65)62-30-33(6)28-42(62)51(68)57(11)35(8)46(63)55-40(49(66)61(45)15)29-38-23-19-17-20-24-38/h17-26,31-37,40-45H,16,27-30H2,1-15H3,(H,55,63)(H,56,64)/t33-,34+,35+,36+,37-,40+,41+,42+,43+,44+,45+/m1/s1
InChIKeyFWWOFNCROANNII-QVDBIAKNSA-N
Species of MetaboliteComponentSourceComments
Pterulaspecies (ncbitaxon:2040936) - PubMed (17025281)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pteratide II (CHEBI:202774) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3S,6S,9S,10R,13S,16S,19S,22S,25S,27R)-19-benzyl-16-[(2S)-butan-2-yl]-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide
Manual XrefsDatabases
10148201ChemSpider