Mrv0541 10241215402D
52 52 0 0 1 0 999 V2000
6.5408 -4.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.7947 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9697 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8263 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3987 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8276 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5421 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2565 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6855 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3999 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1144 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2578 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9723 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6868 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8302 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5447 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2591 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5447 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9697 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.9697 -4.9500 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
17 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
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
10 29 1 1 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
2 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 2 0 0 0 0
M CHG 2 6 -1 51 -1
M END
> <DATABASE_ID>
M2MDB003986
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(N)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO10P/c1-4-5-25-34-29-35(34)26-21-17-15-19-22-27-38(42)48-30-36(31-49-52(46,47)50-32-37(41)40(44)45)51-39(43)28-23-18-14-12-10-8-6-7-9-11-13-16-20-24-33(2)3/h33-37H,4-32,41H2,1-3H3,(H,44,45)(H,46,47)/p-2/t34?,35?,36-,37?/m1/s1
> <INCHI_KEY>
LXGIGHZCFHMGRC-BPOCUFQESA-L
> <FORMULA>
C40H74NO10P
> <MOLECULAR_WEIGHT>
759.99
> <EXACT_MASS>
759.505034105
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
89.23386821055438
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
7.50
> <JCHEM_LOGP>
9.446269486899272
> <ALOGPS_LOGS>
-7.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.17839601565545
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787514
> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063
> <JCHEM_POLAR_SURFACE_AREA>
177.34
> <JCHEM_REFRACTIVITY>
213.79180000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.59e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23596
> <GENERIC_NAME>
PS(15:0cyclo/19:iso)
$$$$