Lyso-PI(14:0/0:0)
Mrv1652306151620112D
36 36 0 0 0 0 999 V2000
15.9228 -4.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6372 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3517 -4.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0662 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7806 -4.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5546 -4.2261 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2096 -4.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5571 -3.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5546 -5.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8452 -2.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1307 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1307 -3.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8452 -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 -2.9505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4162 -2.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8452 -1.7130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2741 -2.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2741 -4.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8452 -5.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3517 -5.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2083 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2083 -3.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4942 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7800 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0659 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3518 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6377 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9236 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2094 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4953 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0671 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3530 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6388 -3.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9247 -4.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22 1 1 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
6 8 2 0 0 0 0
6 9 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
10 15 1 0 0 0 0
7 12 1 0 0 0 0
11 16 1 0 0 0 0
10 17 1 0 0 0 0
15 18 1 0 0 0 0
14 19 1 0 0 0 0
13 20 1 0 0 0 0
3 21 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 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
35 36 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045148
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C23H45O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)33-14-16(24)15-34-36(31,32)35-23-21(29)19(27)18(26)20(28)22(23)30/h16,18-24,26-30H,2-15H2,1H3,(H,31,32)
> <INCHI_KEY>
FEWCZOSQEKFJGK-UHFFFAOYSA-N
> <FORMULA>
C23H45O12P
> <MOLECULAR_WEIGHT>
544.575
> <EXACT_MASS>
544.264863887
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
58.37163677476722
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-hydroxy-3-(tetradecanoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid
> <ALOGPS_LOGP>
1.64
> <JCHEM_LOGP>
1.1838646576666672
> <ALOGPS_LOGS>
-2.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.339055972873329
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8335386408406524
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040034470113856
> <JCHEM_POLAR_SURFACE_AREA>
203.44
> <JCHEM_REFRACTIVITY>
127.77439999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(tetradecanoyloxy)propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$