In-Silico Structure Database (LMISSD)

P O O H O O OH HO O O
Common Name
PA(17:1(9Z)/13:0)
Systematic Name
1-(9Z-heptadecenoyl)-2-tridecanoyl-sn-glycero-3-phosphate
LM ID
LMGP10010247
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
618.426058
Formula
C33H63O8P
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)
FYJJWHZLJWCTQF-AHVPQQLLSA-N
InChi (Click to copy)
InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-14-12-10-8-6-4-2/h15-16,31H,3-14,17-30H2,1-2H3,(H2,36,37,38)/b16-15-/t31-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 661.69
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.71
Molar Refractivity 171.35