In-Silico Structure Database (LMISSD)

Common Name
PS(14:1(9Z)/15:1(9Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010113
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
689.426787
Formula
C35H64NO10P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

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

String Representations

InChiKey (Click to copy)
KBWBPWRHAVDUSA-LBNGHJBZSA-N
InChi (Click to copy)
InChI=1S/C35H64NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(38)46-31(29-44-47(41,42)45-30-32(36)35(39)40)28-43-33(37)26-24-22-20-18-16-14-12-10-8-6-4-2/h10-13,31-32H,3-9,14-30,36H2,1-2H3,(H,39,40)(H,41,42)/b12-10-,13-11-/t31-,32+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 719.59
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 9.93
Molar Refractivity 187.12