Mrv0541 02241223412D
46 45 0 0 1 0 999 V2000
-3.3768 -4.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 -4.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -4.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -4.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6763 -3.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 -3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4840 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -2.6247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8342 -2.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -2.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -2.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 -1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -1.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 -1.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8849 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -0.7538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2351 -0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7752 -0.2861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5052 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 1.4289 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.2046 1.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 1.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1550 2.2085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5854 -0.4420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1254 0.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8554 0.9612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9356 0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4757 0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2858 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8259 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6360 0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1761 1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9862 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5263 2.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3365 1.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8766 2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6065 3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1466 3.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8766 4.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4167 5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1466 6.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6867 6.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4167 7.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3153 0.3375 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
15 14 1 4 0 0 0
15 16 2 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
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
19 26 1 6 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 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
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
19 46 1 1 0 0 0
M END
> <DATABASE_ID>
FDB027930
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC=CCCCCCCCCCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,31,33,36H,3-10,12,14-16,18,20-30,32,34-35H2,1-2H3,(H2,39,40,41)/t36-/m1/s1
> <INCHI_KEY>
OLCTYLMZTXKGKH-PSXMRANNSA-N
> <FORMULA>
C37H69O7P
> <MOLECULAR_WEIGHT>
656.9133
> <EXACT_MASS>
656.478091074
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
82.48160386638688
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(hexadec-1-en-1-yloxy)-2-(octadeca-9,12-dienoyloxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
9.27
> <JCHEM_LOGP>
12.437596408333334
> <ALOGPS_LOGS>
-6.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343601290135017
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3177731688714087
> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743393189193
> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002
> <JCHEM_REFRACTIVITY>
190.3455
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.32e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadec-1-en-1-yloxy)-2-(octadeca-9,12-dienoyloxy)propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027930
> <GENERIC_NAME>
PA(P-16:0e/18:2(9Z,12Z))
$$$$