EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:145167 - Azaspiracid-34

ChEBI IDCHEBI:145167
ChEBI NameAzaspiracid-34
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC45H69NO12
Net Charge0
Average Mass816.042
Monoisotopic Mass815.48198
SMILES[H][C@@]1(CCC(=O)O)C=CC[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/C45H69NO12/c1-24-16-34-39-36(22-43(56-39)28(5)15-25(2)23-46-43)54-42(20-24,53-34)21-27(4)38-26(3)17-30(7)45(50,57-38)40(49)35-19-33-32(51-35)18-29(6)44(55-33)14-13-41(58-44)12-8-9-31(52-41)10-11-37(47)48/h8-9,24-26,28-36,38-40,46,49-50H,4,10-23H2,1-3,5-7H3,(H,47,48)/t24-,25+,26-,28-,29+,30+,31-,32+,33+,34?,35-,36+,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1
InChIKeyZACAZJIHLPHOFH-PBPYETGYSA-N
Species of MetaboliteComponentSourceComments
Azadinium spinosum (WORMS:391509) - MetaboLights (MTBLS599)
ChEBI Ontology
Outgoing Relation(s)
Azaspiracid-34 (CHEBI:145167) is a azaspiro compound (CHEBI:35624)
IUPAC Name 
3-((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)-6-methyl-2,3,3a,3',3'',4',6,6'',7,7a-decahydrodispiro[furo[3,2-b]pyran-5,2'-furan-5',2''-pyran]-6''-yl)propanoic acid
Synonym  Source
AZA-34SUBMITTER