Mrv0541 02251207152D
54 53 0 0 1 0 999 V2000
12.1836 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8980 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4704 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1849 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8993 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6138 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3283 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0427 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7572 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4717 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1862 7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9006 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6151 7.8592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.6151 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 6.6217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 5.7967 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.5046 5.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1546 5.7967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 4.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 4.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 3.7342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.3296 3.3217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.7585 3.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4730 3.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7585 2.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 8.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0440 7.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7585 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4730 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1874 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9019 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6164 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3309 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0453 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7598 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4743 8.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1887 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1887 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.9032 6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6177 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.3322 6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0466 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7611 6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4756 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1900 6.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9045 7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3296 7.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3295 4.1467 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 1 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
40 39 1 4 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
43 42 1 4 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
46 45 1 4 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 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
18 53 1 6 0 0 0
26 54 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028957
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,36-37H,3-10,12,14-15,18,21-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m1/s1
> <INCHI_KEY>
FGWZGYGIIUCSFO-AARKOHAPSA-N
> <FORMULA>
C40H72NO10P
> <MOLECULAR_WEIGHT>
757.9741
> <EXACT_MASS>
757.489384041
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
88.57950335458526
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.59
> <JCHEM_LOGP>
9.296879125565939
> <ALOGPS_LOGS>
-6.89
> <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>
209.38559999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.86e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(tetradecanoyloxy)propoxyphosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028957
> <GENERIC_NAME>
PS(14:0/20:3(8Z,11Z,14Z))
$$$$