In-Silico Structure Database (LMISSD)

Common Name
PG(14:1(9Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010124
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
712.431538
Formula
C38H65O10P
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]
Glycerophosphoglycerols [GP04]
Diacylglycerophosphoglycerols [GP0401]

String Representations

InChiKey (Click to copy)
YZCLXZXQSRBJEN-UFVYDPKHSA-N
InChi (Click to copy)
InChI=1S/C38H65O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20,22,35-36,39-40H,3-4,6,8-9,14-15,18-19,21,23-34H2,1-2H3,(H,43,44)/b7-5-,12-10-,13-11-,17-16-,22-20-/t35-,36+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCC/C=C\CCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 755.21
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.65
Molar Refractivity 198.66