Mrv0541 02251206092D
33 32 0 0 1 0 999 V2000
1.6704 5.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 5.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 4.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 3.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6596 2.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6163 1.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3082 1.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0433 1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 1.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4703 1.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5135 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2486 3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 3.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6432 5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3784 5.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0702 5.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0270 4.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8053 5.4103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4972 4.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2323 5.3354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2755 6.1592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9242 4.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6593 5.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3512 4.8111 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.9018 4.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8005 5.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0430 4.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7781 4.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4700 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2051 4.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5404 5.7848 0.0000 H 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
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 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
26 28 2 0 0 0 0
26 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
22 33 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028224
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(O)(=O)OCCN
> <INCHI_IDENTIFIER>
InChI=1S/C23H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,12-13,22,25H,2-5,8,11,14-21,24H2,1H3,(H,27,28)/t22-/m1/s1
> <INCHI_KEY>
QULMFYLWLOKODU-JOCHJYFZSA-N
> <FORMULA>
C23H42NO7P
> <MOLECULAR_WEIGHT>
475.5558
> <EXACT_MASS>
475.269889215
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
52.58644499678475
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.41
> <JCHEM_LOGP>
3.3332337864756663
> <ALOGPS_LOGS>
-5.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655705215897843
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690837557474245
> <JCHEM_PKA_STRONGEST_BASIC>
9.999833383834863
> <JCHEM_POLAR_SURFACE_AREA>
128.31
> <JCHEM_REFRACTIVITY>
129.96429999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.90e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2-hydroxy-3-(octadeca-6,9,12-trienoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028224
> <GENERIC_NAME>
LysoPE(18:3(6Z,9Z,12Z)/0:0)
$$$$