In-Silico Structure Database (LMISSD)

Common Name
PA(18:1(9Z)/9:0(9OH,9Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-azeloyl-sn-glycero-3-phosphate
LM ID
LMGP20070024
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
606.353288
Formula
C30H55O10P
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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 glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
IHHQFWLUVQSACE-RKVKURJASA-N
InChi (Click to copy)
InChI=1S/C30H55O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-29(33)38-25-27(26-39-41(35,36)37)40-30(34)24-21-18-15-16-19-22-28(31)32/h9-10,27H,2-8,11-26H2,1H3,(H,31,32)(H2,35,36,37)/b10-9-/t27-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCCC(=O)O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 624.73
Topological Polar Surface Area 156.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 8.60
Molar Refractivity 159.46