In-Silico Structure Database (LMISSD)

Common Name
PA(21:0/18:2(9Z,12Z))
Systematic Name
1-heneicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010685
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
742.551258
Formula
C42H79O8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
ZIUODAYZDJQNGR-VXEVEGRYSA-N
InChi (Click to copy)
InChI=1S/C42H79O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-41(43)48-38-40(39-49-51(45,46)47)50-42(44)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,40H,3-11,13,15-17,19-21,23-39H2,1-2H3,(H2,45,46,47)/b14-12-,22-18-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 814.75
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.99
Molar Refractivity 212.81