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Santolina polyacetylene 18
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
[(3Z)-3-hexa-2,4-diynylidene-4,9-dioxaspiro[4.4]nona-1,7-dien-6-yl] acetate
1 reference
based on heuristic
inferred from SMILES
[(2E,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
1 reference
based on heuristic
inferred from SMILES
[(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
1 reference
based on heuristic
inferred from SMILES
(2-Hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate
1 reference
based on heuristic
inferred from SMILES
mass
256.073558864
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₅H₁₂O₄
0 references
canonical SMILES
O=C(OC1C=COC21OC(=CC#CC#CC)C=C2)C
0 references
isomeric SMILES
CC#CC#C/C=C1\C=CC2(OC=CC2OC(C)=O)O1
1 reference
based on heuristic
inferred from InChI
found in taxon
Brocchia cinerea
2 references
stated in
Further glaucolides and other sesquiterpene lactones from Brocchia cinerea
stated in
Sesquiterpene-coumarin ethers and polyacetylenes from Bfrocchia cinerea
Identifiers
InChI
InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+
0 references
InChIKey
XQVRVLVORPSYNU-NTUHNPAUSA-N
0 references
CAS Registry Number
17089-08-6
0 references
PubChem CID
5458646
2 references
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
matched by identifier from
InChIKey
InChIKey
XQVRVLVORPSYNU-NTUHNPAUSA-N
ChEBI ID
174361
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C15H12O4/c1-3-4-5-6-7-13-8-10-15(19-13)14(9-11-17-15)18-12(2)16/h7-11,14H,1-2H3/b13-7+
UniChem compound ID
27238337
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID10420018
1 reference
matched by identifier from
InChIKey
InChIKey
XQVRVLVORPSYNU-NTUHNPAUSA-N
DSSTOX compound identifier
DTXCID90370865
0 references
NSC number
302308
0 references
Human Metabolome Database ID
HMDB0033904
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
XQVRVLVORPSYNU-NTUHNPAUSA-N
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