In-Silico Structure Database (LMISSD)

HO O O H O O OH P O O
Common Name
PA(21:0/12:0)
Systematic Name
1-heneicosanoyl-2-dodecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010854
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
662.488658
Formula
C36H71O8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
LZTPSZSRJRCNNO-UUWRZZSWSA-N
InChi (Click to copy)
InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-22-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 716.23
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.10
Molar Refractivity 185.29