In-Silico Structure Database (LMISSD)

Common Name
PS(16:1(9Z)/15:1(9Z))
Systematic Name
1-(9Z-hexadecenoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010206
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
717.458087
Formula
C37H68NO10P
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)
CLVCQNWSJRFUES-GXOLVGFXSA-N
InChi (Click to copy)
InChI=1S/C37H68NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(39)45-30-33(31-46-49(43,44)47-32-34(38)37(41)42)48-36(40)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12-15,33-34H,3-11,16-32,38H2,1-2H3,(H,41,42)(H,43,44)/b14-12-,15-13-/t33-,34+/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\CCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 754.19
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.71
Molar Refractivity 196.36