In-Silico Structure Database (LMISSD)

Common Name
PG(O-16:0/17:1(9Z))
Systematic Name
1-hexadecyl-2-(9Z-heptadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020008
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
720.530523
Formula
C39H77O9P
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]
1-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
DVODOMOUUPVTGG-UXGDOFLHSA-N
InChi (Click to copy)
InChI=1S/C39H77O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(42)48-38(36-47-49(43,44)46-34-37(41)33-40)35-45-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,37-38,40-41H,3-14,16,18-36H2,1-2H3,(H,43,44)/b17-15-/t37-,38+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 776.92
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.70
Molar Refractivity 204.00