Mrv1652306172221422D
39 38 0 0 1 0 999 V2000
7.0934 9.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 8.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 7.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 6.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 6.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 4.5079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 4.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6671 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3815 3.6829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0960 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 4.5079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8105 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0960 2.4454 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.6506 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8256 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 3.2704 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 4.5079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 3.6829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3815 2.8579 0.0000 H 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 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 2 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
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
21 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 17 1 0 0 0 0
24 22 1 0 0 0 0
22 25 1 1 0 0 0
21 26 1 1 0 0 0
27 23 2 0 0 0 0
28 24 2 0 0 0 0
29 24 1 0 0 0 0
32 18 1 0 0 0 0
32 23 1 0 0 0 0
33 19 1 0 0 0 0
34 20 1 0 0 0 0
35 30 1 0 0 0 0
35 31 2 0 0 0 0
35 33 1 0 0 0 0
35 34 1 0 0 0 0
36 9 1 0 0 0 0
37 10 1 0 0 0 0
21 38 1 1 0 0 0
22 39 1 1 0 0 0
M CHG 1 29 -1
M END
> <DATABASE_ID>
MMDBc0055098
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@@]([H])(O)COP(O)(=O)OC[C@]([H])(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1
> <INCHI_KEY>
JZWNYZVVZXZRRH-YFKVPUFHSA-M
> <FORMULA>
C24H45NO9P
> <MOLECULAR_WEIGHT>
522.596
> <EXACT_MASS>
522.283742611
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
56.54743396626337
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoate
> <JCHEM_LOGP>
3.1396522024248785
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.213428710915933
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5080063842116909
> <JCHEM_PKA_STRONGEST_BASIC>
9.376581814113422
> <JCHEM_POLAR_SURFACE_AREA>
168.43999999999997
> <JCHEM_REFRACTIVITY>
144.3981
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$