In-Silico Structure Database (LMISSD)

HO O H O O O NH 2 P O O H O OH
Common Name
PS(O-20:0/12:0)
Systematic Name
1-eicosyl-2-dodecanoyl-sn-glycero-3-phosphoserine
LM ID
LMGP03020041
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
721.525772
Formula
C38H76NO9P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoserines [GP03]
1-alkyl,2-acylglycerophosphoserines [GP0302]

String Representations

InChiKey (Click to copy)
GQZNJFPJFCELEF-XDSPJLLDSA-N
InChi (Click to copy)
InChI=1S/C38H76NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-45-32-35(33-46-49(43,44)47-34-36(39)38(41)42)48-37(40)30-28-26-24-22-12-10-8-6-4-2/h35-36H,3-34,39H2,1-2H3,(H,41,42)(H,43,44)/t35-,36+/m1/s1
SMILES (Click to copy)
C(O)(=O)[C@@]([H])(N)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC)(=O)O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 770.62
Topological Polar Surface Area 154.61
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.31
Molar Refractivity 201.51