2.0
2015-09-08 17:49:19 -0600
2015-09-08 17:49:19 -0600
ECMDB24101
M2MDB006218
LPA(18:0/0:0)
C21H43O7P
438.5357
438.274640242
[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphonic acid
2-hydroxy-3-(octadecanoyloxy)propoxyphosphonic acid
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(O)=O
InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/t20-/m1/s1
LAYXSTYJRSVXIH-HXUWFJFHSA-N
logp
5.01
logs
-5.48
solubility
1.47e-03 g/l
logp
5.85
pka_strongest_acidic
1.51
pka_strongest_basic
-3.4
iupac
[2-hydroxy-3-(octadecanoyloxy)propoxy]phosphonic acid
average_mass
438.5357
mono_mass
438.274640242
smiles
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(O)=O
formula
C21H43O7P
inchi
InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/t20-/m1/s1
inchikey
LAYXSTYJRSVXIH-HXUWFJFHSA-N
polar_surface_area
113.29
refractivity
114.18
polarizability
51.46
rotatable_bond_count
22
acceptor_count
5
donor_count
3
physiological_charge
-2
formal_charge
0
phospholipid biosynthesis I (18:0, 18:0)
PW001001
Metabolic
Specdb::CMs
39410
Specdb::CMs
165105
Specdb::MsMs
2846294
Specdb::MsMs
2846295
Specdb::MsMs
2846296
Specdb::MsMs
2862298
Specdb::MsMs
2862299
Specdb::MsMs
2862300
Glycerol-3-phosphate acyltransferase
P0A7A7
PLSB_ECOLI
plsB
http://ecmdb.ca/proteins/P0A7A7.xml
1-acyl-sn-glycerol-3-phosphate acyltransferase
P26647
PLSC_ECOLI
plsC
http://ecmdb.ca/proteins/P26647.xml
acyl-[acp] + Glycerol 3-phosphate > a holo-[acyl-carrier protein] + LPA(18:0/0:0)
PW_R003734
long-chain fatty acyl-CoA + Glycerol 3-phosphate > Coenzyme A + LPA(18:0/0:0)
PW_R003735
acyl-[acp] + LPA(18:0/0:0) > PA(18:0/18:0) + a holo-[acyl-carrier protein]
PW_R003736
long-chain fatty acyl-CoA + LPA(18:0/0:0) > PA(18:0/18:0) + Coenzyme A
PW_R003737