Mrv0541 02251205012D
62 62 0 0 1 0 999 V2000
-15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 -0.7752 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 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
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
29 38 1 0 0 0 0
38 39 1 0 0 0 0
22 40 1 6 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 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
56 55 1 4 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
22 60 1 1 0 0 0
29 61 1 6 0 0 0
36 62 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027018
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,37,40-45,48-52H,3-5,7,9-11,16-17,19,21-36H2,1-2H3,(H,53,54)/t37-,40?,41-,42?,43?,44?,45-/m1/s1
> <INCHI_KEY>
XOCJWQRCSPVKML-SNXKPFKBSA-N
> <FORMULA>
C45H79O13P
> <MOLECULAR_WEIGHT>
859.0747
> <EXACT_MASS>
858.525829126
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
99.9722664369839
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(octadec-11-enoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
6.89
> <JCHEM_LOGP>
9.324643923333337
> <ALOGPS_LOGS>
-6.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.360530531715522
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565
> <JCHEM_POLAR_SURFACE_AREA>
209.51
> <JCHEM_REFRACTIVITY>
233.43820000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.25e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(octadec-11-enoyloxy)-2-(octadeca-9,12,15-trienoyloxy)propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027018
> <GENERIC_NAME>
PI(18:1(11Z)/18:3(9Z,12Z,15Z))
$$$$