Mrv0541 10241215382D
50 49 0 0 1 0 999 V2000
27.8506 8.6546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8506 7.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1362 7.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4217 7.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4217 8.6546 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
25.5967 8.6546 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
27.2467 8.6546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4217 9.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1362 9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1362 10.7171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.4217 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7072 10.7171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9927 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9927 11.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2783 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5638 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5638 11.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8493 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1349 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4204 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7059 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9914 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2770 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5625 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8480 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1336 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8506 11.1296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5651 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5651 9.8921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2796 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9940 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7085 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4230 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1374 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8519 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5664 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2809 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9953 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7098 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4243 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1387 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8532 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5677 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2822 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9966 10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7111 11.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9966 9.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5651 7.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5651 6.5921 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
29.2796 7.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 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
10 27 1 1 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 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
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 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
2 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
M CHG 2 6 -1 49 -1
M END
> <DATABASE_ID>
M2MDB003956
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCC(O)CC(=O)OC[C@H](COP([O-])(=O)OCC(N)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H72NO11P/c1-4-5-6-7-15-19-22-25-32(39)27-36(41)46-28-33(29-47-50(44,45)48-30-34(38)37(42)43)49-35(40)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-31(2)3/h31-34,39H,4-30,38H2,1-3H3,(H,42,43)(H,44,45)/p-2/t32?,33-,34?/m1/s1
> <INCHI_KEY>
QPZBYDGMSJKFAR-QVGGVDQBSA-L
> <FORMULA>
C37H70NO11P
> <MOLECULAR_WEIGHT>
735.9256
> <EXACT_MASS>
735.468648599
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
85.31046419160835
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
6.47
> <JCHEM_LOGP>
7.660577464924547
> <ALOGPS_LOGS>
-6.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.1783960156382274
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991090845
> <JCHEM_PKA_STRONGEST_BASIC>
9.376603434428583
> <JCHEM_POLAR_SURFACE_AREA>
197.56999999999996
> <JCHEM_REFRACTIVITY>
203.41130000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.12e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23566
> <GENERIC_NAME>
PS(12:0(3-OH)/19:iso)
$$$$