In-Silico Structure Database (LMISSD)
Common Name
PC(10:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name
1-decanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphocholine
LM ID
LMGP20019AAY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
725.426787
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
HNXXCXQIDJFQHE-SEUNXWGASA-N
InChi (Click to copy)
InChI=1S/C38H64NO10P/c1-6-8-10-12-14-16-18-22-37(41)45-29-32(30-47-50(43,44)46-27-26-39(3,4)5)48-38(42)23-19-21-35-36(49-35)28-33-31(24-25-34(33)40)20-17-15-13-11-9-7-2/h15,17,24-25,28,31-32,35-36H,6-14,16,18-23,26-27,29-30H2,1-5H3/b17-15-,33-28+/t31?,32-,35?,36?/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O