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CHEBI:132825 - aristoloterpenate-I

ChEBI IDCHEBI:132825
ChEBI Namearistoloterpenate-I
Stars
DefinitionA sesquiterpenoid obtained by formal condensation of the carboxy group of aristolochic acid with the hydroxy group of (1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-ol.
Last Modified24 January 2017
Submitterliuqingping
DownloadsMolfile
FormulaC32H31NO8
Net Charge0
Average Mass557.599
Monoisotopic Mass557.20497
SMILES[H]C(=O)/C1=C\[C@H](OC(=O)c2cc3c(c4c2c([N+](=O)[O-])cc2c(OC)cccc24)OCO3)C/C(C)=C/CC/C(C)=C/CC1
InChIInChI=1S/C32H31NO8/c1-19-7-4-9-20(2)13-22(14-21(17-34)10-5-8-19)41-32(35)25-16-28-31(40-18-39-28)30-23-11-6-12-27(38-3)24(23)15-26(29(25)30)33(36)37/h6,8-9,11-12,14-17,22H,4-5,7,10,13,18H2,1-3H3/b19-8+,20-9+,21-14-/t22-/m1/s1
InChIKeyCNCKKGCRDGSHDH-PTDIUHGLSA-N
Species of MetaboliteComponentSourceComments
Aristolochia heterophylla (ncbitaxon:431268)
root (BTO:0001188) PubMed (10096848)
stem (BTO:0001300) PubMed (10096848)
Aristolochia mollissima (ncbitaxon:158558) amniotic fluid (BTO:0000068) Article (Acta pharmaceutica Sinica (1996), 31, 446-450)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
aristoloterpenate-I (CHEBI:132825) has functional parent aristolochic acid A (CHEBI:2825)
aristoloterpenate-I (CHEBI:132825) has role plant metabolite (CHEBI:76924)
aristoloterpenate-I (CHEBI:132825) is a C-nitro compound (CHEBI:35716)
aristoloterpenate-I (CHEBI:132825) is a aromatic ester (CHEBI:62732)
aristoloterpenate-I (CHEBI:132825) is a aromatic ether (CHEBI:35618)
aristoloterpenate-I (CHEBI:132825) is a cyclic acetal (CHEBI:59770)
aristoloterpenate-I (CHEBI:132825) is a enal (CHEBI:51688)
aristoloterpenate-I (CHEBI:132825) is a macrocycle (CHEBI:51026)
aristoloterpenate-I (CHEBI:132825) is a organic heterotetracyclic compound (CHEBI:38163)
aristoloterpenate-I (CHEBI:132825) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(1R,2Z,6E,10E)-3-formyl-7,11-dimethylcyclododeca-2,6,10-trien-1-yl 8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylate
Synonyms  Source
(-)-Aristoloterpenate IKNApSAcK
Aristoloterpenate IKNApSAcK
Manual XrefsDatabases
C00027291KNApSAcK
Registry NumbersSources
Reaxys:8744291Reaxys
CAS:184955-22-4KNApSAcK
Citations