CHEBI:145155 - Azaspiracid-2

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Azaspiracid-2
ChEBI ID CHEBI:145155
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H73NO12
Net Charge 0
Average Mass 856.107
Monoisotopic Mass 855.51328
InChI InChI=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
InChIKey FWMJPUBOGPIFOU-XITPISBMSA-N
SMILES OC(CC/C=C/[C@@]1(C=C(C[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](C[C@H]5C)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)C)[H])=O
Metabolite of Species Details
Azadinium sp.nosum (WORMS:391509) See: MetaboLights Study
ChEBI Ontology
Outgoing 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