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CHEBI:201967 - Omphalotin E

ChEBI IDCHEBI:201967
ChEBI NameOmphalotin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC69H115N13O14
Net Charge0
Average Mass1350.756
Monoisotopic Mass1349.86865
SMILESCCC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@@]3(O)c4ccccc4N[C@H]3N2C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)(C)O)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C69H115N13O14/c1-26-41(12)51-61(89)78(22)54(40(10)11)65(93)79(23)53(39(8)9)62(90)74(18)35-48(84)76(20)57(68(15,16)95)66(94)81(25)56(43(14)28-3)63(91)73(17)34-47(83)71-50(37(4)5)60(88)80(24)55(42(13)27-2)64(92)75(19)36-49(85)82-46(59(87)77(21)52(38(6)7)58(86)72-51)33-69(96)44-31-29-30-32-45(44)70-67(69)82/h29-32,37-43,46,50-57,67,70,95-96H,26-28,33-36H2,1-25H3,(H,71,83)(H,72,86)/t41?,42-,43-,46-,50-,51-,52-,53-,54-,55-,56-,57+,67-,69+/m0/s1
InChIKeyIZJJAEGPQRDFCN-XONRSFHXSA-N
Species of MetaboliteComponentSourceComments
Omphalotus olearius (ncbitaxon:72120) - DOI (10.1002/ejoc.200801068)
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 E (CHEBI:201967) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(1S,4S,7S,10S,13S,19S,22S,28S,31S,37S,45R)-7-butan-2-yl-22,31-bis[(2S)-butan-2-yl]-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-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-triene-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Manual XrefsDatabases
78436794ChemSpider