EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205006 - Omphalotin C

ChEBI IDCHEBI:205006
ChEBI NameOmphalotin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H125N13O19
Net Charge0
Average Mass1524.908
Monoisotopic Mass1523.92147
SMILESCC[C@@H](C)[C@H]1C(=O)N(C)CC(=O)N2C3Nc4ccccc4[C@]3(O)C[C@H]2C(=O)N(C)[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@H](C(C)(C)O)C(=O)N(C)[C@@H]([C@@H](C)[C@H](C)OC(=O)CC(C)(C)O)C(=O)N(C)[C@H](OC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)N1C
InChIInChI=1S/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2)68(100)81(21)38-52(92)89-50(64(96)83(23)56(40(5)6)62(94)79-55)35-76(106)48-33-31-32-34-49(48)77-73(76)89/h31-34,39-46,50,54-61,72-73,77,104-106H,29-30,35-38H2,1-28H3,(H,78,95)(H,79,94)/t43-,44+,45-,46-,50-,54-,55-,56+,57-,58-,59-,60-,61-,72+,73?,76+/m0/s1
InChIKeyNYCXYCGYQNIQSJ-GRXIHZFDSA-N
Species of MetaboliteComponentSourceComments
Omphalotus olearius (ncbitaxon:72120) - DOI (10.1016/s0040-4020(98)00209-9)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Omphalotin C (CHEBI:205006) is a oligopeptide (CHEBI:25676)
IUPAC Name 
[(2S,3R)-3-[(1S,4R,7S,10S,13S,19S,22S,25R,28S,31S,45R)-25-acetyloxy-7-[(2S)-butan-2-yl]-31-[(2R)-butan-2-yl]-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetra(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecazatetracyclo[34.10.0.037,45.039,44]hexatetraconta-39,41,43-trien-22-yl]butan-2-yl] 3-hydroxy-3-methylbutanoate