Mrv0541 02251200302D
62 61 0 0 1 0 999 V2000
-6.4302 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -9.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -9.8408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -11.9033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -12.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -12.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -13.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -13.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -14.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -14.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -15.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -16.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -16.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -17.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -18.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -18.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -18.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -18.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -18.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -17.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -16.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -16.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -15.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -14.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -14.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -13.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -8.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -8.1908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.6993 -8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -7.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -6.5408 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -6.9533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -10.2533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.3658 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
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 4 0 0 0
12 13 2 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 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
30 29 1 4 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 4 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 1 4 0 0 0
39 40 2 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
47 48 1 0 0 0 0
23 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
51 53 2 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 1 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 2 0 0 0 0
23 61 1 6 0 0 0
56 62 1 6 0 0 0
M END
> <DATABASE_ID>
FDB029064
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C48H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24,26-29,33,35,44-45H,3-4,6,8-10,15-16,21,23,25,30-32,34,36-43,49H2,1-2H3,(H,52,53)(H,54,55)/t44-,45+/m1/s1
> <INCHI_KEY>
IENWKZPCOMXACK-UVTBUIGASA-N
> <FORMULA>
C48H76NO10P
> <MOLECULAR_WEIGHT>
858.0915
> <EXACT_MASS>
857.520684169
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
97.05498885112496
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
5.10
> <JCHEM_LOGP>
10.68189850556905
> <ALOGPS_LOGS>
-7.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960156533433
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991701996
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998
> <JCHEM_REFRACTIVITY>
252.89320000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.96e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-(docosa-4,7,10,13,16,19-hexaenoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029064
> <GENERIC_NAME>
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:3(8Z,11Z,14Z))
$$$$