In-Silico Structure Database (LMISSD)

Common Name
PS(18:1(9Z)/15:1(9Z))
Systematic Name
1-(9Z-octadecenoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010326
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
745.489387
Formula
C39H72NO10P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
HNZAMPSCDRDNTB-RKKRWDGXSA-N
InChi (Click to copy)
InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-37(41)47-32-35(33-48-51(45,46)49-34-36(40)39(43)44)50-38(42)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h12,14,17-18,35-36H,3-11,13,15-16,19-34,40H2,1-2H3,(H,43,44)(H,45,46)/b14-12-,18-17-/t35-,36+/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\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 788.79
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.49
Molar Refractivity 205.59