In-Silico Structure Database (LMISSD)

Common Name
PG(O-16:0/12:0)
Systematic Name
1-hexadecyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020001
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
652.467923
Formula
C34H69O9P
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)
WVBWSEJGHVIHEP-JHOUSYSJSA-N
InChi (Click to copy)
InChI=1S/C34H69O9P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-40-30-33(31-42-44(38,39)41-29-32(36)28-35)43-34(37)26-24-22-20-18-12-10-8-6-4-2/h32-33,35-36H,3-31H2,1-2H3,(H,38,39)/t32-,33+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 693.06
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 10.97
Molar Refractivity 181.01