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CHEBI:145155 - Azaspiracid-2

Default Structure
ChEBI IDCHEBI:145155
ChEBI NameAzaspiracid-2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H73NO12
Net Charge0
Average Mass856.107
Monoisotopic Mass855.51328
SMILES[H][C@@]1(/C=C/CCC(=O)O)C=C(C)C[C@]2(CC[C@]3(O2)O[C@]2([H])C[C@@]([H])([C@@H](O)[C@]4(O)O[C@]([H])(C(=C)C[C@@]56C[C@@H](C)C[C@@H](O5)[C@@]5([H])O[C@]7(C[C@@]5([H])O6)NC[C@H](C)C[C@@H]7C)[C@@H](C)C[C@H]4C)O[C@]2([H])C[C@H]3C)O1
InChIInChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,16,27-29,31-39,41-43,49,52-53H,5,10,12-15,17-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29-,31-,32+,33+,34+,35+,36+,37?,38-,39+,41-,42+,43+,44+,45-,46-,47+,48+/m0/s1
InChIKeyFWMJPUBOGPIFOU-XITPISBMSA-N
Species of MetaboliteComponentSourceComments
Azadinium spinosum (WORMS:391509) - MetaboLights (MTBLS599)
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid-2 (CHEBI:145155) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
(E)-5-((2S,3aR,5R,5'R,6R,6''R,7aR)-2-((R)-hydroxy((2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-(3-((2S,3S,3a'R,5R,5'S,7'S,9'R,9a'R)-3,5,7'-trimethylhexahydrospiro[piperidine-2,2'-[5,9]epoxyfuro[3,2-b]oxocin]-5'(3'H)-yl)prop-1-en-2-yl)tetrahydro-2H-pyran-2-yl)methyl)-4'',6-dimethyl-2,3,3a,3',3'',4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl)pent-4-enoic acid