Lyso-PI(0:0/16:1(9Z))
Mrv1652307071619212D
38 38 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
13.0968 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3827 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6686 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9544 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1294 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4153 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7012 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9871 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2730 -5.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5589 -4.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8447 -5.3702 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 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
31 32 2 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
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045159
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OC(CO)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C25H47O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h7-8,18,20-26,28-32H,2-6,9-17H2,1H3,(H,33,34)/b8-7-
> <INCHI_KEY>
PEWKZKILLSBVNX-FPLPWBNLSA-N
> <FORMULA>
C25H47O12P
> <MOLECULAR_WEIGHT>
570.613
> <EXACT_MASS>
570.280513951
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
60.448892222646016
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxy}[(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid
> <ALOGPS_LOGP>
2.17
> <JCHEM_LOGP>
1.7110803310000007
> <ALOGPS_LOGS>
-3.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.357913869612297
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332597993427702
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758126269989
> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997
> <JCHEM_REFRACTIVITY>
138.093
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(9Z)-hexadec-9-enoyloxy]-3-hydroxypropoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$