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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Tetramyristoylcardiolipin, Tetramyristoyl cardiolipin, Chebi:62862, 1,1'2,2'-tetramyristoylcardiolipin, 1,1'2,2'-tetramyristoyl cardiolipin, Tetramyristoyl-cardiolipin

Molecular Formula

C₆₅H₁₂₆O₁₇P₂

Molecular Weight

1241.6 g/mol

InChI Key

SDCJNZZAOLRVCP-GTOSQJSUSA-N

1 2D Structure

Tetramyristoylcardiolipin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate

2.1.2 InChI

InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-/m1/s1

2.1.3 InChI Key

SDCJNZZAOLRVCP-GTOSQJSUSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC

2.1.5 Isomeric SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Tetramyristoyl Cardiolipin

2. Tmcl Cpd

2.2.2 Depositor-Supplied Synonyms

1. Tetramyristoylcardiolipin

2. Tetramyristoyl Cardiolipin

3. Chebi:62862

4. 1,1'2,2'-tetramyristoylcardiolipin

5. 1,1'2,2'-tetramyristoyl Cardiolipin

6. Tetramyristoyl-cardiolipin

7. Epitope Id:161169

8. Q27132243

9. Cl(14:0/14:0/14:0/14:0)

10. 1',3'-bis[1,2-bis(tetradecanoyl)-sn-glycero-3-phospho]-sn-glycerol

11. (17r,29r)-20,23,26-trihydroxy-20,26-dioxido-14,32-dioxo-15,19,21,25,27,31-hexaoxa-20lambda(5),26lambda(5)-diphosphapentatetracontane-17,29-diyl Ditetradecanoate

12. (2r,5r,11r,14r)-5,8,11-trihydroxy-5,11-dioxido-17-oxo-2,14-bis(tetradecanoyloxy)-4,6,10,12,16-pentaoxa-5,11-diphosphatriacont-1-yl Tetradecanoate (non-preferred Name)

13. [(2r)-3-[[3-[[(2r)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] Tetradecanoate

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₆₅H₁₂₆O₁₇P₂
Molecular Weight	1241.6 g/mol
XLogP3	21.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	70
Exact Mass	1240.84702654 g/mol
Monoisotopic Mass	1240.84702654 g/mol
Topological Polar Surface Area	237 Å²
Heavy Atom Count	84
Formal Charge	0
Complexity	1510
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1