Lyso-PI(18:0/0:0)
Mrv1652307071619212D
40 40 0 0 1 0 999 V2000
15.9232 -4.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6377 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3522 -4.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0667 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7812 -4.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5552 -4.2263 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.2101 -4.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5576 -3.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5552 -5.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8458 -2.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1313 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1313 -3.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8458 -4.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5602 -3.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5602 -2.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4168 -2.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8458 -1.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2747 -2.5382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2747 -4.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8458 -5.0132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3522 -5.0769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2087 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2087 -3.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4946 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7804 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0663 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3522 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6380 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9239 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2097 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4956 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7815 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0673 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3532 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9249 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2108 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4966 -4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7825 -3.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 -4.2525 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
22 1 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
36 37 1 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
M END
> <DATABASE_ID>
MMDBc0045152
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)
> <INCHI_KEY>
MXAFDFDAIFZFET-UHFFFAOYSA-N
> <FORMULA>
C27H53O12P
> <MOLECULAR_WEIGHT>
600.683
> <EXACT_MASS>
600.327464145
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
67.0213309536719
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-hydroxy-3-(octadecanoyloxy)propoxy][(2,3,4,5,6-pentahydroxycyclohexyl)oxy]phosphinic acid
> <ALOGPS_LOGP>
3.11
> <JCHEM_LOGP>
2.962139317666667
> <ALOGPS_LOGS>
-4.06
> <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>
146.17839999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(octadecanoyloxy)propoxy((2,3,4,5,6-pentahydroxycyclohexyl)oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$