LPA(0:0/20:1(13Z))
Mrv1652307071619202D
31 30 0 0 1 0 999 V2000
9.1946 -4.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0111 -3.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0281 -5.2973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8446 -4.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0196 -4.4723 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3813 -4.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6712 -4.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9524 -4.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -4.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6800 -5.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9700 -6.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2558 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1135 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3993 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6852 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8855 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1388 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9954 -5.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7095 -5.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
5 1 1 0 0 0 0
5 2 1 0 0 0 0
5 3 2 0 0 0 0
5 4 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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 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
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045110
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC\C=C/CCCCCCCCCCCC(=O)OC(CO)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H45O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h7-8,22,24H,2-6,9-21H2,1H3,(H2,26,27,28)/b8-7-
> <INCHI_KEY>
PXYGWJUOOHWBAT-FPLPWBNLSA-N
> <FORMULA>
C23H45O7P
> <MOLECULAR_WEIGHT>
464.58
> <EXACT_MASS>
464.290290787
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
53.94414692876419
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{3-hydroxy-2-[(13Z)-icos-13-enoyloxy]propoxy}phosphonic acid
> <ALOGPS_LOGP>
5.54
> <JCHEM_LOGP>
6.374826851666667
> <ALOGPS_LOGS>
-5.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.345670795497995
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855556
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
124.50099999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.98e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(13Z)-icos-13-enoyloxy]propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$