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CHEBI:204127 - Pteratide I

ChEBI IDCHEBI:204127
ChEBI NamePteratide I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H78N8O10
Net Charge0
Average Mass987.253
Monoisotopic Mass986.58409
SMILESCC(C)C[C@H]1C(=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)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)N1C
InChIInChI=1S/C53H78N8O10/c1-30(2)26-40-49(66)57(12)35(9)47(64)61-29-33(7)27-41(61)50(67)56(11)34(8)45(62)54-39(28-37-22-18-16-19-23-37)48(65)59(14)43(31(3)4)52(69)60(15)44(32(5)6)53(70)71-36(10)42(51(68)58(40)13)55-46(63)38-24-20-17-21-25-38/h16-25,30-36,39-44H,26-29H2,1-15H3,(H,54,62)(H,55,63)/t33-,34+,35+,36-,39+,40+,41+,42+,43+,44+/m1/s1
InChIKeyFEZAMWVWAZSVSX-ZBXLCKSXSA-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 I (CHEBI:204127) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3S,6S,9S,10R,13S,16S,19S,22S,25S,27R)-19-benzyl-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13,16-di(propan-2-yl)-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide
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