In-Silico Structure Database (LMISSD)

Common Name
PS(17:1(9Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010261
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
769.489387
Formula
C41H72NO10P
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)
KWKCYEPOVKMECZ-VHGHWJLNSA-N
InChi (Click to copy)
InChI=1S/C41H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)52-37(35-50-53(47,48)51-36-38(42)41(45)46)34-49-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,16-19,23,25,37-38H,3-10,12,14-15,20-22,24,26-36,42H2,1-2H3,(H,45,46)(H,47,48)/b13-11-,18-16-,19-17-,25-23-/t37-,38+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 818.11
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.82
Molar Refractivity 214.64