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CHEBI:132638 - crassicauline A
| Formula | C35H49NO10 |
| Net Charge | 0 |
| Average Mass | 643.774 |
| Monoisotopic Mass | 643.33565 |
| SMILES | [H][C@@]12C[C@]3(O)[C@@H](OC)C[C@@](OC(C)=O)([C@@]1([H])[C@H]3OC(=O)c1ccc(OC)cc1)[C@]1([H])C3N(CC)C[C@]4(COC)CC[C@H](OC)[C@@]32[C@]4([H])[C@H]1OC |
| InChI | InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1 |
| InChIKey | GAZDXIGXYWVWQX-QVAFJCLZSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Aconitum bulleyanum (ncbitaxon:226111) | - | PubMed (11599346) | |
| Aconitum hemsleyanum var. circinatum (ncbitaxon:632157) | root (BTO:0001188) | PubMed (19652403) | |
| Homo sapiens (ncbitaxon:9606) | urine (BTO:0001419) | PubMed (17555909) | |
| Aconitum carmichaelii (ncbitaxon:85363) | tuber (BTO:0001400) | PubMed (12913245) | |
| Aconitum geniculatum (ncbitaxon:632155) | root (BTO:0001188) | PubMed (CBA:337610) | |
| Aconitum tatsinenense (ncbitaxon:286039) | root (BTO:0001188) | PubMed (CBA:331924) | |
| Aconitum episcopale (ncbitaxon:226106) | root (BTO:0001188) | PubMed (21417277) |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | xenobiotic A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means. human urinary metabolite Any metabolite (endogenous or exogenous) found in human urine samples. plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| crassicauline A (CHEBI:132638) has parent hydride aconitane (CHEBI:35911) |
| crassicauline A (CHEBI:132638) has role human urinary metabolite (CHEBI:84087) |
| crassicauline A (CHEBI:132638) has role plant metabolite (CHEBI:76924) |
| crassicauline A (CHEBI:132638) has role xenobiotic (CHEBI:35703) |
| crassicauline A (CHEBI:132638) is a acetate ester (CHEBI:47622) |
| crassicauline A (CHEBI:132638) is a aromatic ether (CHEBI:35618) |
| crassicauline A (CHEBI:132638) is a benzoate ester (CHEBI:36054) |
| crassicauline A (CHEBI:132638) is a bridged compound (CHEBI:35990) |
| crassicauline A (CHEBI:132638) is a diterpene alkaloid (CHEBI:23847) |
| crassicauline A (CHEBI:132638) is a organic heteropolycyclic compound (CHEBI:38166) |
| crassicauline A (CHEBI:132638) is a polyether (CHEBI:46774) |
| crassicauline A (CHEBI:132638) is a tertiary alcohol (CHEBI:26878) |
| crassicauline A (CHEBI:132638) is a tertiary amino compound (CHEBI:50996) |
| IUPAC Name |
|---|
| 8-(acetyloxy)-20-ethyl-13-hydroxy-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitan-14α-yl 4-methoxybenzoate |
| Synonym | Source |
|---|---|
| (1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate | IUPAC |
| Manual Xrefs | Databases |
|---|---|
| C00031692 | KNApSAcK |
| CN101239947 | Patent |
| Registry Numbers | Sources |
|---|---|
| Reaxys:22870077 | Reaxys |
| Reaxys:5205142 | Reaxys |
| CAS:79592-91-9 | KNApSAcK |
| CAS:79592-91-9 | ChemIDplus |
| Citations |
|---|