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CHEBI:213209 - Omphalotin I

ChEBI IDCHEBI:213209
ChEBI NameOmphalotin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H125N13O20
Net Charge0
Average Mass1540.907
Monoisotopic Mass1539.91638
SMILESCCC(C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@@]3(O)c4ccccc4N(O)[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)C(OC(C)=O)N(C)C(=O)[C@H]([C@@H](C)C(C)OC(=O)CC(C)(C)O)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/C76H125N13O20/c1-29-43(11)55-66(98)83(24)58(42(9)10)69(101)84(25)57(41(7)8)67(99)79(20)37-51(91)81(22)61(75(18,19)105)71(103)86(27)60(45(13)46(14)108-53(93)36-74(16,17)104)70(102)87(28)72(109-47(15)90)63(95)77-54(39(3)4)65(97)85(26)59(44(12)30-2)68(100)80(21)38-52(92)88-50(64(96)82(23)56(40(5)6)62(94)78-55)35-76(106)48-33-31-32-34-49(48)89(107)73(76)88/h31-34,39-46,50,54-61,72-73,104-107H,29-30,35-38H2,1-28H3,(H,77,95)(H,78,94)/t43?,44-,45-,46?,50-,54-,55-,56-,57-,58-,59-,60-,61-,72?,73+,76+/m0/s1
InChIKeyFSRBKEPDLRLHRX-UKLMFXOVSA-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 I (CHEBI:213209) is a oligopeptide (CHEBI:25676)
IUPAC Name 
[(3R)-3-[(1S,4S,7S,10S,13S,19S,22S,28S,31S,37R,45R)-25-acetyloxy-7-butan-2-yl-31-[(2S)-butan-2-yl]-38,45-dihydroxy-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
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78445180ChemSpider