beta-calendic acid (Q110884450)

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chemical compound

• (8E,10E,12E)-octadecatrienoic acid
• β-calendic acid
• (8E,10E,12E)-octadeca-8,10,12-trienoic acid

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Language	Label	Description	Also known as
English	beta-calendic acid	chemical compound	(8E,10E,12E)-octadecatrienoic acid β-calendic acid (8E,10E,12E)-octadeca-8,10,12-trienoic acid

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

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isomeric SMILES

CCCCC/C=C/C=C/C=C/CCCCCCC(=O)O

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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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