In-Silico Structure Database (LMISSD)

OH O O O H O O O NH 2 P HO O O H O OH
Common Name
PS(16:0/13:2(9E,11E)(8OH,13Ke))
Systematic Name
1-hexadecanoyl-2-(8-hydroxy-13-oxo-9E,11E-tridecadienoyl)-sn-glycero-3-phosphoserine
LM ID
LMGP20049APM
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
719.400967
Formula
C35H62NO12P
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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 glycerophosphoserines [GP2004]

String Representations

InChiKey (Click to copy)
KUJOFGDACKLPCM-PZPAXJGWSA-N
InChi (Click to copy)
InChI=1S/C35H62NO12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-24-33(39)45-27-31(28-46-49(43,44)47-29-32(36)35(41)42)48-34(40)25-20-15-14-17-22-30(38)23-18-16-21-26-37/h16,18,21,23,26,30-32,38H,2-15,17,19-20,22,24-25,27-29,36H2,1H3,(H,41,42)(H,43,44)/b21-16+,23-18+/t30?,31-,32+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCC(O)/C=C/C=C/C=O)=O)COC(CCCCCCCCCCCCCCC)=O)(=O)O

References

Other Databases