m1170
Mrv1572012151520072D
53 52 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
14.1698 -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
9.7741 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0600 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3458 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6317 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2034 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7751 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -5.7815 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
39 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 2 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
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB003972
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCCCC)(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H72NO11P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-36(41)50-34(31-48-51(45,46)49-32-35(39)38(43)44)30-47-37(42)29-33(40)27-25-23-21-19-12-10-8-6-4-2/h15-16,33-35,40H,3-14,17-32,39H2,1-2H3,(H,43,44)(H,45,46)/b16-15-/t33?,34-,35+/m1/s1
> <INCHI_KEY>
ZOJBZRLWAGCTAQ-NULXETDDSA-N
> <FORMULA>
C38H72NO11P
> <MOLECULAR_WEIGHT>
749.964
> <EXACT_MASS>
749.48429914
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
87.53311029013426
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-3-[(3-hydroxytetradecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
3.59
> <JCHEM_LOGP>
7.900774041924546
> <ALOGPS_LOGS>
-6.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015638225
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991090863
> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434428583
> <JCHEM_POLAR_SURFACE_AREA>
191.91
> <JCHEM_REFRACTIVITY>
199.4659
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-3-[(3-hydroxytetradecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23582
> <GENERIC_NAME>
PS(14:0(3-OH)/18:1(9Z))
$$$$