In-Silico Structure Database (LMISSD)

Common Name
PG(18:1(9Z)/14:0)
Systematic Name
1-(9Z-octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010882
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
720.494138
Formula
C38H73O10P
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)
FBARYMBEIJYCAX-XONOHRBRSA-N
InChi (Click to copy)
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35-36,39-40H,3-15,18-34H2,1-2H3,(H,43,44)/b17-16-/t35-,36+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 765.77
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.55
Molar Refractivity 199.04