(Q76725245)

English

[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

chemical compound

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instance of

type of chemical entity

0 references

subclass of

chemical compound

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mass

612.475375148 dalton

1 reference

based on heuristic

inferred from isomeric SMILES

chemical formula

C₃₉H₆₄O₅

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canonical SMILES

CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCC

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

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Identifiers

InChI

InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1

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InChIKey

XJELJGCMEUSYKS-ABHQEDCTSA-N

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PubChem CID

53478487

1 reference

matched by identifier from

InChIKey

XJELJGCMEUSYKS-ABHQEDCTSA-N

ChEBI ID

178282

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C39H64O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-23-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22,24,37,40H,3-4,6,8-9,14-15,18,21,23,25-36H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,20-19-,24-22-/t37-/m0/s1

1 reference

Human Metabolome Database ID

HMDB0007734

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

XJELJGCMEUSYKS-ABHQEDCTSA-N

2 references

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

retrieved

6 November 2021

matched by identifier from

InChIKey

XJELJGCMEUSYKS-ABHQEDCTSA-N

(Q76725245)

[(2S)-3-hydroxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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