In-Silico Structure Database (LMISSD)

Common Name
PG(12:0/17:2(9Z,12Z))
Systematic Name
1-dodecanoyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010052
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
676.431538
Formula
C35H65O10P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
IXTQNSDMUHGQRK-JWLQLNDYSA-N
InChi (Click to copy)
InChI=1S/C35H65O10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-35(39)45-33(31-44-46(40,41)43-29-32(37)28-36)30-42-34(38)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,32-33,36-37H,3-8,10,12-13,16-31H2,1-2H3,(H,40,41)/b11-9-,15-14-/t32-,33+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 711.23
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.15
Molar Refractivity 185.09