Lyso-PI(0:0/20:4(5Z,8Z,11Z,14Z))
Mrv1652307071619212D
42 42 0 0 1 0 999 V2000
15.9228 -4.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6373 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3517 -4.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0662 -3.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7807 -4.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5547 -4.2262 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2096 -4.2518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5572 -3.4012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5547 -5.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1308 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1308 -3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -4.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5597 -3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5597 -2.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4163 -2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2742 -2.5381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2742 -4.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8453 -5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3517 -5.0768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6674 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6674 -6.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9533 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2391 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5250 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8109 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9859 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2718 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5577 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7327 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0186 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3044 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4794 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7653 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0512 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2262 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5121 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6556 -4.9571 0.0000 C 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
3 21 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
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 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
M END
> <DATABASE_ID>
MMDBc0045164
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-
> <INCHI_KEY>
OKEQUIXTUXJQNT-DOFZRALJSA-N
> <FORMULA>
C29H49O12P
> <MOLECULAR_WEIGHT>
620.673
> <EXACT_MASS>
620.296164016
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
91
> <JCHEM_AVERAGE_POLARIZABILITY>
65.9155829733333
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy}[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid
> <ALOGPS_LOGP>
3.36
> <JCHEM_LOGP>
2.4035900210000003
> <ALOGPS_LOGS>
-4.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.357913869603031
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833259799342545
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837581269445987
> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997
> <JCHEM_REFRACTIVITY>
159.8468
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$