15:0-18:1 PI-d7

CAT: 1596-AR-F09771-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-F09771-01Size:10 Units

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CAS Number

2260669-44-9

Molecular Formula

C42H72D7O13P. NH3

Molecular Weight

830.10 17.03

API Name

Fatty acid

Chemical Information

1-Pentadecanoyl-2-oleoyl(d7)-sn-glycero-3-phosphoinositol (ammonium salt)

CAS Number	2260669-44-9
PubChem CID	154735158
IUPAC Name	[(2R)-2-[(Z)-16,16,17,17,18,18,18-heptadeuteriooctadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
Molecular Formula	C42H78O13P-
Molecular Weight	829.1
XLogP	9.8
Topological Polar Surface Area	212
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	38
Heavy Atom Count	56
Formal Charge	-1
Complexity	1040

SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])CCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O

InChI

InChI=1S/C42H79O13P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-20-16-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h17-18,34,37-42,45-49H,3-16,19-33H2,1-2H3,(H,50,51)/p-1/b18-17-/t34-,37?,38-,39+,40-,41-,42?/m1/s1/i1D3,3D2,5D2

InChIKey

XCKYASHMOHAUQB-NBCVDIFBSA-M

Chemical Structure

2D Structure

CAS: 2260669-44-9

CID: 154735158

Formula: C42H78O13P-

MW: 829.1

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	829.1
XLogP3	9.8
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	38
Exact Mass	828.56194176
Monoisotopic Mass	828.56194176
Topological Polar Surface Area	212 Å²
Heavy Atom Count	56
Formal Charge	-1
Complexity	1040
Isotope Atom Count	7
Defined Atom Stereocenter Count	5
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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15:0-18:1 PI-d7

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