CHEBI:132638 - crassicauline A

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ChEBI Name crassicauline A
ChEBI ID CHEBI:132638
Definition A diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter qingping liu
Supplier Information ChemicalBook:CB8464811, ChemicalBook:CB5464810, eMolecules:496603, ZINC000001571216
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Formula C35H49NO10
Net Charge 0
Average Mass 643.766
Monoisotopic Mass 643.33565
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
SMILES [C@@]123[C@]4([C@@](CN(C1[C@]([C@@H]4OC)([C@@]5([C@@]6([C@]2(C[C@@]([C@@H](OC)C5)(O)[C@@H]6OC(C7=CC=C(C=C7)OC)=O)[H])[H])OC(C)=O)[H])CC)(COC)CC[C@@H]3OC)[H]
Metabolite of Species Details
Aconitum episcopale (NCBI:txid226106) Found in root (BTO:0001188). See: PubMed
Aconitum bulleyanum (NCBI:txid226111) See: PubMed
Aconitum tatsinenense (NCBI:txid286039) Found in root (BTO:0001188). See: PubMed
Aconitum geniculatum (NCBI:txid632155) Found in root (BTO:0001188). See: PubMed
Aconitum hemsleyanum var. circinatum (NCBI:txid632157) Found in root (BTO:0001188). See: PubMed
Aconitum carmichaelii (NCBI:txid85363) Found in tuber (BTO:0001400). See: PubMed
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
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.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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
View more database links
Registry Numbers Types Sources
22870077 Reaxys Registry Number Reaxys
5205142 Reaxys Registry Number Reaxys
79592-91-9 CAS Registry Number KNApSAcK
79592-91-9 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
11599346 PubMed citation Europe PMC
12913245 PubMed citation Europe PMC
17342607 PubMed citation Europe PMC
17401992 PubMed citation Europe PMC
17555909 PubMed citation Europe PMC
19652403 PubMed citation Europe PMC
21417277 PubMed citation Europe PMC
22841113 PubMed citation Europe PMC
24216273 PubMed citation Europe PMC
26274911 PubMed citation Europe PMC
26481590 PubMed citation Europe PMC
331924 Chinese Abstracts citation Europe PMC
337610 Chinese Abstracts citation Europe PMC
IND600878330 Agricola citation Europe PMC
Last Modified
13 December 2016