In-Silico Structure Database (LMISSD)

Common Name
PA(17:1(9Z)/14:1(9Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(9Z-tetradecenoyl)-sn-glycero-3-phosphate
LM ID
LMGP10010249
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
630.426058
Formula
C34H63O8P
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]
Glycerophosphates [GP10]
Diacylglycerophosphates [GP1001]

String Representations

InChiKey (Click to copy)
QMHPTWPMNIYOFX-GTQQUJFDSA-N
InChi (Click to copy)
InChI=1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h10,12,15-16,32H,3-9,11,13-14,17-31H2,1-2H3,(H2,37,38,39)/b12-10-,16-15-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 676.35
Topological Polar Surface Area 119.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 10.87
Molar Refractivity 175.87