2.0
2015-09-08 17:50:28 -0600
2016-09-13 16:35:49 -0600
ECMDB24260
M2MDB006377
PA(18:0/18:0)
NULL
C39H77O8P
705.011
704.535606437
[(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphonic acid
distearoyl phosphatidic acid
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
YFWHNAWEOZTIPI-DIPNUNPCSA-N
logp
9.36
logs
-7.03
solubility
6.63e-05 g/l
logp
13.66
pka_strongest_acidic
1.32
pka_strongest_basic
-6.7
iupac
[(2R)-2,3-bis(octadecanoyloxy)propoxy]phosphonic acid
average_mass
705.011
mono_mass
704.535606437
smiles
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC
formula
C39H77O8P
inchi
InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1
inchikey
YFWHNAWEOZTIPI-DIPNUNPCSA-N
polar_surface_area
119.36
refractivity
196.98
polarizability
88.14
rotatable_bond_count
40
acceptor_count
5
donor_count
2
physiological_charge
-2
formal_charge
0
phospholipid biosynthesis I (18:0, 18:0)
PW001001
Metabolic
Specdb::CMs
1089544
Specdb::NmrOneD
322332
Specdb::NmrOneD
322333
Specdb::NmrOneD
322334
Specdb::NmrOneD
322335
Specdb::NmrOneD
322336
Specdb::NmrOneD
322337
Specdb::NmrOneD
322338
Specdb::NmrOneD
322339
Specdb::NmrOneD
322340
Specdb::NmrOneD
322341
Specdb::NmrOneD
322342
Specdb::NmrOneD
322343
Specdb::NmrOneD
322344
Specdb::NmrOneD
322345
Specdb::NmrOneD
322346
Specdb::NmrOneD
322347
Specdb::NmrOneD
322348
Specdb::NmrOneD
322349
Specdb::NmrOneD
322350
Specdb::NmrOneD
322351
Specdb::MsMs
23807
Specdb::MsMs
23808
Specdb::MsMs
23809
Specdb::MsMs
30605
Specdb::MsMs
30606
Specdb::MsMs
30607
Phosphatidate cytidylyltransferase
P0ABG1
CDSA_ECOLI
cdsA
http://ecmdb.ca/proteins/P0ABG1.xml
1-acyl-sn-glycerol-3-phosphate acyltransferase
P26647
PLSC_ECOLI
plsC
http://ecmdb.ca/proteins/P26647.xml
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
Cytidine triphosphate + Hydrogen ion + PA(18:0/18:0) > Pyrophosphate + CDP-1,2-Dioctadecanoylglycerol
PW_R003738