Mrv0541 02251200302D
56 55 0 0 1 0 999 V2000
13.4211 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
24.1381 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1381 9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5671 8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2815 8.5737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.2815 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 7.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 6.5112 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.1710 6.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8210 6.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 5.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7105 5.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7105 4.4487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.9960 4.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4249 4.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1394 4.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.4249 3.2112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 8.9862 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
27.7105 7.7487 0.0000 O 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
34.8552 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.8552 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5697 7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2841 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9986 7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7131 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.4275 7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.1420 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.8565 7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5710 7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 8.1612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 4.8612 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 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
20 33 1 1 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 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
40 41 1 0 0 0 0
42 41 1 4 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
45 44 1 4 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
48 47 1 4 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
20 55 1 6 0 0 0
28 56 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028978
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,38-39H,3-10,12,14-16,19,21,23-37,43H2,1-2H3,(H,46,47)(H,48,49)/t38-,39+/m1/s1
> <INCHI_KEY>
AURXVWGKRCWXBT-RGULYWFUSA-N
> <FORMULA>
C42H76NO10P
> <MOLECULAR_WEIGHT>
786.0273
> <EXACT_MASS>
785.520684169
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
92.91147681178967
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-(hexadecanoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.93
> <JCHEM_LOGP>
10.186016455565937
> <ALOGPS_LOGS>
-7.01
> <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>
218.58759999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.70e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028978
> <GENERIC_NAME>
PS(16:0/20:3(8Z,11Z,14Z))
$$$$