Mrv0541 10241215412D
55 54 0 0 1 0 999 V2000
22.3263 5.4651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.0408 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0408 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 7.9401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.9302 7.9401 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.5802 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 8.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 10.0026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7552 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0408 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3263 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3263 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6118 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8974 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1829 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7539 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1816 8.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1816 7.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4671 7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4671 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7526 6.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7526 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0382 5.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1842 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8987 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8987 9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6131 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3276 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0421 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7578 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4723 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1868 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9012 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6157 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3302 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0447 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3302 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 5.8776 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
23.7552 4.6401 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 2 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 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
10 32 1 1 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 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
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
2 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
M CHG 2 6 -1 54 -1
M END
> <DATABASE_ID>
M2MDB004002
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(N)C([O-])=O)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO10P/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-41(45)51-35-39(36-52-55(49,50)53-37-40(44)43(47)48)54-42(46)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-38(2)3/h11-12,38-40H,4-10,13-37,44H2,1-3H3,(H,47,48)(H,49,50)/p-2/b12-11-/t39-,40?/m1/s1
> <INCHI_KEY>
QXULAZJRRRBYEV-AWQHUTMPSA-L
> <FORMULA>
C43H80NO10P
> <MOLECULAR_WEIGHT>
802.0698
> <EXACT_MASS>
801.551984297
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
95.68079111083384
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-[(17-methyloctadecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}propanoate
> <ALOGPS_LOGP>
8.13
> <JCHEM_LOGP>
11.196878865232605
> <ALOGPS_LOGS>
-7.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <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>
230.61840000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.29e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-[(17-methyloctadecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23612
> <GENERIC_NAME>
PS(18:1(9Z)/19:iso)
$$$$