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(Q110884450)
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English
beta-calendic acid
chemical compound
(8E,10E,12E)-octadecatrienoic acid
β-calendic acid
(8E,10E,12E)-octadeca-8,10,12-trienoic acid
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Statements
instance of
type of chemical entity
0 references
subclass of
8,10,12-octadecatrienoic acid
1 reference
based on heuristic
inferred from SMILES
chemical structure
Beta-Calendic acid.svg
1,180 × 170; 10 KB
0 references
mass
278.2245802
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₁₈H₃₀O₂
0 references
canonical SMILES
CCCCCC=CC=CC=CCCCCCCC(=O)O
0 references
isomeric SMILES
CCCCC/C=C/C=C/C=C/CCCCCCC(=O)O
0 references
Identifiers
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6+,9-8+,11-10+
0 references
InChIKey
DQGMPXYVZZCNDQ-OBWVEWQSSA-N
0 references
PubChem CID
5282819
1 reference
matched by identifier from
InChIKey
InChIKey
DQGMPXYVZZCNDQ-OBWVEWQSSA-N
ChEBI ID
180176
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6+,9-8+,11-10+
SureChEMBL ID
SCHEMBL1271127
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
DQGMPXYVZZCNDQ-OBWVEWQSSA-N
UniChem compound ID
32805666
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID501317144
1 reference
matched by identifier from
InChIKey
InChIKey
DQGMPXYVZZCNDQ-OBWVEWQSSA-N
LIPID MAPS ID
LMFA01030145
1 reference
stated in
LIPID MAPS
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
retrieved
16 August 2022
InChIKey
DQGMPXYVZZCNDQ-OBWVEWQSSA-N
based on heuristic
InChIKey match
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