Mrv1652304202021112D
30 29 0 0 1 0 999 V2000
21.5537 -6.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8786 -6.4867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2035 -6.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2288 -6.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5283 -6.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3518 -7.2663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9039 -6.0969 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5142 -5.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2937 -6.7720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5790 -5.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2541 -6.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9292 -5.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6044 -6.0969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4663 -7.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8113 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0943 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3772 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6601 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9431 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2261 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5090 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8034 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0863 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6522 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9352 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2181 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5011 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7841 -6.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0666 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
2 14 1 1 0 0 0
16 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
5 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB112295
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15-/t21-/m1/s1
> <INCHI_KEY>
QYTPGOPLNFESQC-NUTQULCTSA-N
> <FORMULA>
C21H44NO6P
> <MOLECULAR_WEIGHT>
437.5509
> <EXACT_MASS>
437.290624657
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
73
> <JCHEM_AVERAGE_POLARIZABILITY>
50.64536480940502
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
4.63
> <JCHEM_LOGP>
3.922636067612286
> <ALOGPS_LOGS>
-5.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.662854416437519
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690840302483096
> <JCHEM_PKA_STRONGEST_BASIC>
9.999834950611536
> <JCHEM_POLAR_SURFACE_AREA>
111.24
> <JCHEM_REFRACTIVITY>
117.75099999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB112295
> <GENERIC_NAME>
LysoPE(P-16:0/0:0)
$$$$