(Q76399598)

English

1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

diacylglycerophosphoethanolamine

0 references

mass

745.56215515 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₄₁H₈₀NO₈P

0 references

canonical SMILES

O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCCCC

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isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC

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Identifiers

InChI

InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1

0 references

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

0 references

0 references

2 references

PubChemLite tier0 and tier1

matched by identifier from

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

46891779

1 reference

matched by identifier from

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

ChEBI ID

75038

mapping relation type

exact match

2 references

stated in

ChEBI release 2021-03-01

matched by identifier from

International Chemical Identifier

InChI

InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1

SureChEMBL ID

SCHEMBL235370

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

1 reference

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

matched by identifier from

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

DSSTOX compound identifier

0 references

1 reference

Human Metabolome Database ID

HMDB0008993

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

30 June 2018

2 references

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

retrieved

6 November 2021

matched by identifier from

InChIKey

JQKOHRZNEOQNJE-DJEJVYNPSA-N

IEDB Epitope ID

418771

1 reference

stated in

Immune Epitope Database and Analysis Resource

IEDB Epitope ID

418771

retrieved

19 May 2022

(Q76399598)

1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine

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