Mrv0541 02251204382D
52 51 0 0 1 0 999 V2000
14.1355 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2789 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9934 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7079 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4224 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1368 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8513 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5658 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2802 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9947 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7092 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4237 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4237 7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1381 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5671 8.9862 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.5671 9.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 10.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 11.0487 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.6776 11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0276 11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 11.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1381 12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1381 13.1112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.8526 13.5237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.4237 13.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7092 13.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4237 14.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2815 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7105 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4249 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1394 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8539 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5684 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2828 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4262 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 9.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8552 10.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8552 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 11.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.1407 12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4262 12.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2816 9.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 12.6987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
18 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
41 40 1 4 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
44 43 1 4 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
47 46 1 4 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
18 51 1 1 0 0 0
26 52 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028956
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h5,7,11,13,16-17,34-35H,3-4,6,8-10,12,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/t34-,35+/m1/s1
> <INCHI_KEY>
QLJZCKICKVUGKY-GPOMZPHUSA-N
> <FORMULA>
C38H68NO10P
> <MOLECULAR_WEIGHT>
729.921
> <EXACT_MASS>
729.458083913
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
84.96245333368485
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-(octadeca-9,12,15-trienoyloxy)-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.22
> <JCHEM_LOGP>
8.40774179556594
> <ALOGPS_LOGS>
-6.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015655449
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787528
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850061
> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998
> <JCHEM_REFRACTIVITY>
200.18359999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.28e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-(octadeca-9,12,15-trienoyloxy)-3-(tetradecanoyloxy)propoxyphosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028956
> <GENERIC_NAME>
PS(14:0/18:3(9Z,12Z,15Z))
$$$$