(Q76416039)

English

9Z,12Z-octadecadienoic acid, 2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-1-[[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]methyl]ethyl ester

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

biogenic acyclic ester

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mass

882.767640984 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₅₇H₁₀₂O₆

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canonical SMILES

O=C(OCC(OC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC

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isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC

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found in taxon

celery

1 reference

stated in

Bioactive compounds and 1,3-Di[(cis)-9-octadecenoyl]-2-[(cis,cis)-9, 12-octadecadienoyl]glycerol from Apium graveolens L. seeds

Dirca palustris

1 reference

stated in

Insecticidal fatty acids and triglycerides from Dirca palustris

Identifiers

InChI

InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3/b21-18-,28-25-,29-26-,30-27-

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InChIKey

UBFOEWXGSAZLKS-FVCHKXIASA-N

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CAS Registry Number

2190-19-4

1 reference

stated in

CAS (formerly Chemical Abstracts Service)

retrieved

25 January 2022

PubChem CID

10854964

1 reference

matched by identifier from

InChIKey

UBFOEWXGSAZLKS-FVCHKXIASA-N

ChEBI ID

170902

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,54H,4-17,19-20,22-24,31-53H2,1-3H3/b21-18-,28-25-,29-26-,30-27-

1 reference

1 reference

matched by identifier from

InChIKey

UBFOEWXGSAZLKS-FVCHKXIASA-N

1 reference

Human Metabolome Database ID

HMDB0050001

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

UBFOEWXGSAZLKS-FVCHKXIASA-N

0 references

2 references

https://www.swisslipids.org/#/downloads

retrieved

6 November 2021

matched by identifier from

InChIKey

UBFOEWXGSAZLKS-FVCHKXIASA-N

(Q76416039)

9Z,12Z-octadecadienoic acid, 2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]-1-[[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]methyl]ethyl ester

Statements

Identifiers

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