KDdiA-PC

CAT: 0931-T36171-02Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0931-T36171-02Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

439904-34-4

Target

Others

Related Pathways

Others

Bioactivity

KDdiA-PC is an oxidized phosphatidylcholine (oxPC) directly related to atherosclerosis.

Smiles

[C@@H](COP(OCC[N+](C)(C)C)(=O)[O-])(OC(CCCCCCCC(/C=C/C(O)=O)=O)=O)COC(CCCCCCCCCCCCCCC)=O

Molecular Formula

C36H66NO11P

Molecular Weight

719.88

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

KDdiA-PC

PKDdiA-PC is a 1,2-diacyl-sn-glycero-3-phosphocholine.

CAS Number	439904-34-4
PubChem CID	71684450
IUPAC Name	[(2R)-2-[(E)-11-carboxy-9-oxoundec-10-enoyl]oxy-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Molecular Formula	C36H66NO11P
Molecular Weight	719.9
XLogP	7.8
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	36
Heavy Atom Count	49
Formal Charge	0
Complexity	972

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)/C=C/C(=O)O

InChI

InChI=1S/C36H66NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-35(41)45-30-33(31-47-49(43,44)46-29-28-37(2,3)4)48-36(42)25-22-19-16-17-20-23-32(38)26-27-34(39)40/h26-27,33H,5-25,28-31H2,1-4H3,(H-,39,40,43,44)/b27-26+/t33-/m1/s1

InChIKey

XWKBYMQTSGGZLW-PHSKOSPPSA-N

Chemical Structure

2D Structure

CAS: 439904-34-4

CID: 71684450

Formula: C36H66NO11P

MW: 719.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	719.9
XLogP3	7.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	36
Exact Mass	719.43734892
Monoisotopic Mass	719.43734892
Topological Polar Surface Area	166 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	972
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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