Lyso-PS(10:0/0:0)
Mrv1652307071619212D
27 26 0 0 1 0 999 V2000
26.4286 -5.1786 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.7141 -4.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9996 -5.1786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2852 -4.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5707 -5.1786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8562 -5.1530 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.7141 -3.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9996 -6.0036 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
22.8562 -4.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8562 -5.9780 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.0312 -5.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3168 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6023 -5.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8878 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1733 -5.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6023 -5.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4588 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4588 -3.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7447 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0306 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3165 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6024 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8883 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1741 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4600 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7459 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0318 -5.1536 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
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 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
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 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 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
M CHG 3 1 -1 8 1 10 -1
M END
> <DATABASE_ID>
MMDBc0045165
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC([NH3+])C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H32NO9P/c1-2-3-4-5-6-7-8-9-15(19)24-10-13(18)11-25-27(22,23)26-12-14(17)16(20)21/h13-14,18H,2-12,17H2,1H3,(H,20,21)(H,22,23)/p-1
> <INCHI_KEY>
XLFMXEPONOVGCN-UHFFFAOYSA-M
> <FORMULA>
C16H31NO9P
> <MOLECULAR_WEIGHT>
412.396
> <EXACT_MASS>
412.17419216
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
42.29399387067701
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-azaniumyl-3-{[3-(decanoyloxy)-2-hydroxypropyl phosphono]oxy}propanoate
> <ALOGPS_LOGP>
1.35
> <JCHEM_LOGP>
-0.054975460908454156
> <ALOGPS_LOGS>
-2.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.213428710915934
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080063842116918
> <JCHEM_PKA_STRONGEST_BASIC>
9.376581814113422
> <JCHEM_POLAR_SURFACE_AREA>
172.89
> <JCHEM_REFRACTIVITY>
116.64459999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.95e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-ammonio-3-{[3-(decanoyloxy)-2-hydroxypropyl phosphono]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$