PS(14:0(3-OH)/14:0(3-OH))
Mrv1652308101903222D
50 49 0 0 1 0 999 V2000
21.1276 -3.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2288 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5536 -4.5894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8784 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9038 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2032 -4.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0267 -5.3690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5790 -4.1996 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1892 -3.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9688 -4.8747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2541 -3.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9292 -4.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6043 -3.8098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1413 -5.3987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3005 -3.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0978 -3.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3005 -2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1079 -4.4925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4888 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4888 -3.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7747 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0605 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0605 -3.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3464 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6322 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9181 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2039 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4898 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7757 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0615 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3474 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6333 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9191 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2050 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3122 -6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5981 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8839 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8839 -6.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1698 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4556 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7415 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0273 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3132 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5991 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8850 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1708 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4567 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7425 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0284 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 1 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
6 19 1 0 0 0 0
8 5 1 0 0 0 0
9 8 2 0 0 0 0
10 8 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 1 1 6 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 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
35 7 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031370
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CC(O)CCCCCCCCCCC)OC(=O)CC(O)CCCCCCCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-28(36)23-32(38)44-25-30(26-45-48(42,43)46-27-31(35)34(40)41)47-33(39)24-29(37)22-20-18-16-14-12-10-8-6-4-2/h28-31,36-37H,3-27,35H2,1-2H3,(H,40,41)(H,42,43)/t28?,29?,30-,31+/m1/s1
> <INCHI_KEY>
DNQOVGLGODWOBR-IDZYKYAQSA-N
> <FORMULA>
C34H66NO12P
> <MOLECULAR_WEIGHT>
711.871
> <EXACT_MASS>
711.432263567
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
80.17021143860867
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2,3-bis[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
1.94
> <JCHEM_LOGP>
5.253609971767942
> <ALOGPS_LOGS>
-5.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960153794037
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.46803399887684
> <JCHEM_PKA_STRONGEST_BASIC>
9.376602400968773
> <JCHEM_POLAR_SURFACE_AREA>
212.14
> <JCHEM_REFRACTIVITY>
181.4608
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2,3-bis[(3-hydroxytetradecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$