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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Dapc, Chebi:60657, 1,2-diarachidyl-3-phosphatidylcholine, 1,2-diarachidonoyl-glycero-3-phosphocholine, Epitope id:140960, Schembl17482421

Molecular Formula

C₄₈H₈₁NO₈P+

Molecular Weight

831.1 g/mol

InChI Key

LZLVZIFMYXDKCN-QJWFYWCHSA-O

1 2D Structure

Diarachidonyl Phosphatidylcholine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(2R)-2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2.1.2 InChI

InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/p+1/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1

2.1.3 InChI Key

LZLVZIFMYXDKCN-QJWFYWCHSA-O

2.1.4 Canonical SMILES

CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

2.1.5 Isomeric SMILES

CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 1,2-diarachidonoyl-glycero-3-phosphocholine

2. 1,2-diarachidyl-3-phosphatidylcholine

3. 1,2-diradyl-3-phosphatidylcholine

4. Dapc

2.2.2 Depositor-Supplied Synonyms

1. Dapc

2. Chebi:60657

3. 1,2-diarachidyl-3-phosphatidylcholine

4. 1,2-diarachidonoyl-glycero-3-phosphocholine

5. Epitope Id:140960

6. Schembl17482421

7. Zinc85560913

8. 2-[[(2r)-2,3-bis[[(5z,8z,11z,14z)-icosa-5,8,11,14-tetraenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2.3 Create Date

2006-01-13

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₈₁NO₈P+
Molecular Weight	831.1 g/mol
XLogP3	11.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	40
Exact Mass	830.56998054 g/mol
Monoisotopic Mass	830.56998054 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	58
Formal Charge	1
Complexity	1300
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	8
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1