In-Silico Structure Database (LMISSD)

Common Name
PS(13:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-tridecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03010081
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
713.426787
Formula
C37H64NO10P
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]
Glycerophosphoserines [GP03]
Diacylglycerophosphoserines [GP0301]

String Representations

InChiKey (Click to copy)
OCNFGCPYQYUJSA-ZHGPMTGKSA-N
InChi (Click to copy)
InChI=1S/C37H64NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17,19,21,33-34H,3-4,6,8-10,12,14-15,18,20,22-32,38H2,1-2H3,(H,41,42)(H,43,44)/b7-5-,13-11-,17-16-,21-19-/t33-,34+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCC)=O)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 748.91
Topological Polar Surface Area 171.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 10.26
Molar Refractivity 196.17