In-Silico Structure Database (LMISSD)

Common Name
PS(16:0/7:1(5E)(4Ke,7Ke))
Systematic Name
1-hexadecanoyl-2-(4,7-dioxo-5E-heptenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20040010
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
635.307067
Formula
C29H50NO12P
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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 glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
ANSQCCYWUSDLPO-QLRMLEDJSA-N
InChi (Click to copy)
InChI=1S/C29H50NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(33)39-21-25(42-28(34)19-18-24(32)16-15-20-31)22-40-43(37,38)41-23-26(30)29(35)36/h15-16,20,25-26H,2-14,17-19,21-23,30H2,1H3,(H,35,36)(H,37,38)/b16-15+/t25-,26+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCC(=O)/C=C/C=O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 630.73
Topological Polar Surface Area 205.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 13
logP 6.17
Molar Refractivity 160.29