In-Silico Structure Database (LMISSD)

Common Name
PS(28:0/18:3(6Z,9Z,12Z))
Systematic Name
1-octacosanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP03019EUT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
925.677187
Formula
C52H96NO10P
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)
BNCFUCDPBPZPSD-FRTGQQPKSA-N
InChi (Click to copy)
InChI=1S/C52H96NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-50(54)60-45-48(46-61-64(58,59)62-47-49(53)52(56)57)63-51(55)44-42-40-38-36-34-32-29-18-16-14-12-10-8-6-4-2/h12,14,18,29,34,36,48-49H,3-11,13,15-17,19-28,30-33,35,37-47,53H2,1-2H3,(H,56,57)(H,58,59)/b14-12-,29-18-,36-34-/t48-,49+/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\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases