In-Silico Structure Database (LMISSD)

Common Name
PG(16:0/5:0(5OH,5Ke))
Systematic Name
1-hexadecanoyl-2-glutaroyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP20060016
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
598.311818
Formula
C27H51O12P
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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)
ORHWXQWRFVXVMR-BJKOFHAPSA-N
InChi (Click to copy)
InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(32)36-21-24(39-27(33)18-15-16-25(30)31)22-38-40(34,35)37-20-23(29)19-28/h23-24,28-29H,2-22H2,1H3,(H,30,31)(H,34,35)/t23-,24+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 593.05
Topological Polar Surface Area 186.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 6.55
Molar Refractivity 150.31