In-Silico Structure Database (LMISSD)

Common Name
PS(14:0/12:0)
Systematic Name
1-tetradecanoyl-2-dodecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03010931
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
651.411137
Formula
C32H62NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
IDOKDSPXZQQEDC-WDYNHAJCSA-N
InChi (Click to copy)
InChI=1S/C32H62NO10P/c1-3-5-7-9-11-13-14-16-17-19-21-23-30(34)40-25-28(26-41-44(38,39)42-27-29(33)32(36)37)43-31(35)24-22-20-18-15-12-10-8-6-4-2/h28-29H,3-27,33H2,1-2H3,(H,36,37)(H,38,39)/t28-,29+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC)=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 672.97
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 9.21
Molar Refractivity 173.46