Mrv0541 02251202392D
58 57 0 0 1 0 999 V2000
4.5375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2000 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6750 2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 1.4289 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.6105 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9750 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5625 -0.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0875 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6250 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2750 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8625 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0375 9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6250 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8000 8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3875 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5000 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 0.0000 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
7 6 1 4 0 0 0
7 8 2 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
38 37 1 4 0 0 0
38 39 2 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
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
20 57 1 6 0 0 0
28 58 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028991
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/t40-,41+/m1/s1
> <INCHI_KEY>
JFVIHLIFBOBUBC-ZFESHMOZSA-N
> <FORMULA>
C44H72NO10P
> <MOLECULAR_WEIGHT>
806.0169
> <EXACT_MASS>
805.489384041
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
92.04206805310503
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(hexadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.85
> <JCHEM_LOGP>
9.627467158919282
> <ALOGPS_LOGS>
-6.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015626226
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991519666
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.67999999999998
> <JCHEM_REFRACTIVITY>
232.25599999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.46e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(hexadec-9-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028991
> <GENERIC_NAME>
PS(16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
$$$$