In-Silico Structure Database (LMISSD)

Common Name
PA(16:0/8:1(6E)(5Ke,8OH,8Ke))
Systematic Name
1-hexadecanoyl-2-(5-keto-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphate
LM ID
LMGP20070008
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
578.285603
Formula
C27H47O11P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
FRSACBBYZYDGRH-UPCAWOEVSA-N
InChi (Click to copy)
InChI=1S/C27H47O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)36-21-24(22-37-39(33,34)35)38-27(32)18-15-16-23(28)19-20-25(29)30/h19-20,24H,2-18,21-22H2,1H3,(H,29,30)(H2,33,34,35)/b20-19+/t24-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCC(=O)/C=C/C(=O)O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 578.98
Topological Polar Surface Area 173.73
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 11
logP 6.61
Molar Refractivity 146.00