In-Silico Structure Database (LMISSD)

Common Name
PG(17:1(9Z)/16:1(9Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04010255
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
732.494138
Formula
C39H73O10P
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)
VHCFOXWHBIUJJP-MQBWKQMVSA-N
InChi (Click to copy)
InChI=1S/C39H73O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h14-17,36-37,40-41H,3-13,18-35H2,1-2H3,(H,44,45)/b16-14-,17-15-/t36-,37+/m0/s1
SMILES (Click to copy)
[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 780.43
Topological Polar Surface Area 148.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 11.72
Molar Refractivity 203.56