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CHEBI:49860 - PECTENOTOXIN-2

Default Structure
ChEBI IDCHEBI:49860
ChEBI NamePECTENOTOXIN-2
Stars
DownloadsMolfile
FormulaC47H68O14
Net Charge0
Average Mass857.047
Monoisotopic Mass856.46091
SMILES[H]OC1=C(C([H])([H])[H])C([H])([H])C([H])([H])O[C@]1(O[H])[C@@]1([H])O[C@]2([H])/C([H])=C([H])/C(C([H])([H])[H])=C(\[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3(C([H])([H])[H])O[C@]([H])(C([H])([H])C3([H])[H])[C@@]34O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])C([H])([H])[C@@]([H])(O4)[C@@]3([H])O[C@](C([H])([H])[H])(C([H])([H])C3=O)[C@@]([H])(O[H])[C@@]3([H])O[C@@]4(O[C@@]([H])(C([H])([H])C([H])([H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C(=O)O[C@]2([H])C1([H])[H])C([H])([H])C3([H])[H]
InChIInChI=1S/C47H68O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27,29,31-38,40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,29+,31-,32+,33-,34+,35+,36+,37-,38-,40-,42+,43-,44+,45+,46-,47+/m0/s1
InChIKeyUUHLZWPSPOPYFR-LTNDQFMQSA-N
ChEBI Ontology
Outgoing Relation(s)
PECTENOTOXIN-2 (CHEBI:49860) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-18,31-dione (non-preferred name)PDBeChem
PECTENOTOXIN-2PDBeChem
Manual XrefsDatabases
PXTPDBeChem