PS(18:1(9Z)/12:0(3-OH))
Mrv1652308101903262D
51 50 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
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
8.9507 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2365 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5224 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8082 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0941 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3799 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6658 -4.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9517 -4.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 -4.1769 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
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
23 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 2 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
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
38 7 1 0 0 0 0
38 39 2 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
41 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
50 51 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004000
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCCCC)(COP(O)(=O)OC[C@]([H])(N)C(O)=O)OC(=O)CC(O)CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H68NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-34(39)45-28-32(29-46-49(43,44)47-30-33(37)36(41)42)48-35(40)27-31(38)25-23-21-19-10-8-6-4-2/h14-15,31-33,38H,3-13,16-30,37H2,1-2H3,(H,41,42)(H,43,44)/b15-14-/t31?,32-,33+/m1/s1
> <INCHI_KEY>
IGHFQCBJHREGFA-JWIXMMIBSA-N
> <FORMULA>
C36H68NO11P
> <MOLECULAR_WEIGHT>
721.91
> <EXACT_MASS>
721.452999012
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
82.02483776643616
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-amino-3-({hydroxy[(2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
3.17
> <JCHEM_LOGP>
7.0116367120753225
> <ALOGPS_LOGS>
-6.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960153966304
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339989465097
> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434387796
> <JCHEM_POLAR_SURFACE_AREA>
191.91
> <JCHEM_REFRACTIVITY>
190.26390000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.53e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[hydroxy((2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23610
> <GENERIC_NAME>
PS(18:1(9Z)/12:0(3-OH))
$$$$