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English
nigellicine
chemical compound
nigellicin
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Statements
instance of
type of chemical entity
0 references
subclass of
alkaloid
0 references
chemical structure
Nigellicine.svg
415 × 350; 18 KB
0 references
mass
246.100442308
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₃H₁₄N₂O₃
0 references
canonical SMILES
O=C(O)C1=C2C(=O)C=C(C=C2N3N1CCCC3)C
0 references
found in taxon
Nigella sativa
3 references
stated in
Nigellidine — A new indazole alkaloid from the seeds of Nigella sativa
stated in
Isolation and structure determination of nigellicine, a novel alkaloid from the seeds of
stated in
A new alkaloid and its artificial derivative with an indazole ring from Nigella glandulifera
Identifiers
InChI
InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)
0 references
InChIKey
FEJTUHSIRAJLOJ-UHFFFAOYSA-N
0 references
CAS Registry Number
98063-20-8
1 reference
stated in
CAS (formerly Chemical Abstracts Service)
retrieved
25 January 2022
ChemSpider ID
9577233
0 references
PubChem CID
11402337
1 reference
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
ChEBI ID
168947
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C13H14N2O3/c1-8-6-9-11(10(16)7-8)12(13(17)18)15-5-3-2-4-14(9)15/h6-7H,2-5H2,1H3,(H,17,18)
UniChem compound ID
32003923
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID901119037
1 reference
matched by identifier from
InChIKey
InChIKey
FEJTUHSIRAJLOJ-UHFFFAOYSA-N
Human Metabolome Database ID
HMDB0030269
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FEJTUHSIRAJLOJ-UHFFFAOYSA-N
KNApSAcK ID
C00028686
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
FEJTUHSIRAJLOJ-UHFFFAOYSA-N
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Nigellicin
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Nigellicine
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