In-Silico Structure Database (LMISSD)

Common Name
PG(16:0/9:0(9OH,9Ke))
Systematic Name
1-hexadecanoyl-2-azeloyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20060014
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
654.374418
Formula
C31H59O12P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoglycerols [GP2006]

String Representations

InChiKey (Click to copy)
GSUXAZSASWSNSU-WUFINQPMSA-N
InChi (Click to copy)
InChI=1S/C31H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-30(36)40-25-28(26-42-44(38,39)41-24-27(33)23-32)43-31(37)22-19-16-13-14-17-20-29(34)35/h27-28,32-33H,2-26H2,1H3,(H,34,35)(H,38,39)/t27-,28+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCC(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 662.25
Topological Polar Surface Area 186.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 8.11
Molar Refractivity 168.77