In-Silico Structure Database (LMISSD)

Common Name
PS(21:0/18:3(6Z,9Z,12Z))
Systematic Name
1-heneicosanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010687
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
827.567637
Formula
C45H82NO10P
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)
LGTMLGIBJHGCKS-HZLJPGDRSA-N
InChi (Click to copy)
InChI=1S/C45H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,27,29,41-42H,3-11,13,15-17,19-21,23-26,28,30-40,46H2,1-2H3,(H,49,50)(H,51,52)/b14-12-,22-18-,29-27-/t41-,42+/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(CCCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 889.95
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 13.61
Molar Refractivity 233.20