In-Silico Structure Database (LMISSD)

Common Name
PS(O-18:0/18:0)
Systematic Name
1-octadecyl-2-octadecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03020087
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
777.588372
Formula
C42H84NO9P
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]
1-alkyl,2-acylglycerophosphoserines [GP0302]

String Representations

InChiKey (Click to copy)
IQICQBYOIPVODO-PVXQIPPMSA-N
InChi (Click to copy)
InChI=1S/C42H84NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38,43H2,1-2H3,(H,45,46)(H,47,48)/t39-,40+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 839.82
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.87
Molar Refractivity 219.98