Mrv1572012091519002D
51 50 0 0 1 0 999 V2000
21.1277 -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
18.9039 -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 2 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
22.3004 -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
22.3004 -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
12.6323 -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
7.6332 -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
14.1697 -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
7.7426 -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
6.3142 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6001 -5.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8860 -5.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 3 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 1 1 1 0 0 0
13 12 1 0 0 0 0
3 14 1 1 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 15 2 0 0 0 0
13 18 1 1 0 0 0
19 6 1 0 0 0 0
20 19 2 0 0 0 0
21 19 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 7 1 0 0 0 0
35 34 2 0 0 0 0
36 34 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001452
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO10P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-36(40)48-33(31-46-49(43,44)47-32-34(38)37(41)42)30-45-35(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h33-34H,3-32,38H2,1-2H3,(H,41,42)(H,43,44)/t33-,34-/m1/s1
> <INCHI_KEY>
PJCUMCRIZXYQCZ-KKLWWLSJSA-N
> <FORMULA>
C37H72NO10P
> <MOLECULAR_WEIGHT>
721.954
> <EXACT_MASS>
721.48938452
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
85.71998458468124
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-({[(2R)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
> <ALOGPS_LOGP>
4.14
> <JCHEM_LOGP>
9.04893810056594
> <ALOGPS_LOGS>
-6.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.178396015655446
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
171.68
> <JCHEM_REFRACTIVITY>
192.2328
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-{[(2R)-2-(heptadecanoyloxy)-3-(tetradecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21036
> <GENERIC_NAME>
PS(14:0/17:0)
$$$$