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18:1 PI (3) P

CAT: 0931-TCL-00497Size: 100 µgDry Ice: NoHazardous: No
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CAT#:0931-TCL-00497Size:100 µg
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CAS Number
1246303-09-2
Bioactivity
18:1 PI (3) P is a reagent used in biochemical reactions.
Smiles
CCCCCCCC/C=C\CCCCCCCC(OC[C@@H](OC(CCCCCCC/C=C\CCCCCCCC)=O)COP(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)OP(O)([O-])=O)O)([O-])=O)=O.[NH4+].[NH4+]
Molecular Formula
C45H90N2O16P2
Molecular Weight
977.15
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 145710479
CAS Number1246303-09-2
PubChem CID145710479
IUPAC Nameazane;[(2R)-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Molecular FormulaC45H87NO16P2
Molecular Weight960.1
Topological Polar Surface Area257
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count42
Heavy Atom Count64
Formal Charge0
Complexity1330
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC.N
InChI
InChI=1S/C45H84O16P2.H3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54;/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54);1H3/b19-17-,20-18-;/t37-,40+,41+,42-,43-,44-,45+;/m1./s1
InChIKey
UYACTCSMQAUSKB-LNLPYNTRSA-N
Chemical Structure
2D Structure
2D structure of CID 145710479
CAS: 1246303-09-2
CID: 145710479
Formula: C45H87NO16P2
MW: 960.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight960.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count17
Rotatable Bond Count42
Exact Mass959.55000968
Monoisotopic Mass959.55000968
Topological Polar Surface Area257 Ų
Heavy Atom Count64
Formal Charge0
Complexity1330
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-W011222S1-011-Bromooctadecane-18,18,18-d3
AR-F09764-0118:1 SM (d18:1/18:1)
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AR-F09765-0118:1 SM (d18:1/18:1) -d9
HY-148978-0118:0,18:1 PS (sodium)
MBS581669718:0,18:1 PS sodium
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