Mrv0541 02251205042D
58 57 0 0 1 0 999 V2000
14.6586 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3730 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8020 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5164 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2309 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9454 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6599 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3743 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0888 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8033 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5177 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2322 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9467 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6612 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3756 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0901 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8046 10.5256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5190 9.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.2335 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9480 9.2881 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9480 8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 8.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 7.2256 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.8374 7.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.4874 7.2256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 6.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 5.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 5.1631 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.6624 4.7506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 4.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 5.1631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 3.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 9.7006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.3769 8.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.0914 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8059 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.5203 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2348 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 9.7006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 10.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 10.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5216 11.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8072 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0927 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3782 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6637 13.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 13.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9493 12.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6625 8.8756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.6624 5.5756 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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 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
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
22 35 1 1 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 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
41 42 1 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
50 49 1 4 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
53 52 1 4 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
22 57 1 6 0 0 0
30 58 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027348
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,40-41H,3-4,6,8-10,12,14-16,18,20-21,23,25-39,45H2,1-2H3,(H,48,49)(H,50,51)/t40-,41+/m1/s1
> <INCHI_KEY>
IULWELDCBXQXED-ZFESHMOZSA-N
> <FORMULA>
C44H78NO10P
> <MOLECULAR_WEIGHT>
812.0646
> <EXACT_MASS>
811.536334233
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
96.3822220538269
> <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-8,11,14,17-tetraenoyloxy)-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
5.15
> <JCHEM_LOGP>
10.713232128899275
> <ALOGPS_LOGS>
-7.08
> <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>
228.90620000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.75e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy(2R)-2-(icosa-8,11,14,17-tetraenoyloxy)-3-(octadecanoyloxy)propoxyphosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027348
> <GENERIC_NAME>
PS(18:0/20:4(8Z,11Z,14Z,17Z))
$$$$