Mrv0541 10241215422D
52 52 0 0 1 0 999 V2000
31.7249 -4.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31.0105 -5.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0105 -5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.7249 -6.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7249 -7.1151 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
32.5499 -7.1151 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.8999 -7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.7249 -7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4394 -8.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4394 -9.1776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.7249 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0105 -9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2960 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2960 -10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5815 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8671 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1526 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4381 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7237 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0092 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2947 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5802 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8658 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1513 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4368 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7224 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0079 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2934 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5789 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8645 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1500 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8645 -10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1539 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.8684 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8684 -8.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.5828 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2973 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0118 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7262 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4407 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1552 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8697 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5841 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9966 -8.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4091 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1236 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8381 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5525 -9.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2670 -9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2960 -4.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5815 -5.0526 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
30.2960 -3.8151 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
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
30 32 1 0 0 0 0
10 33 1 6 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 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
43 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
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>
M2MDB004014
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCC1CC1CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COP([O-])(=O)OCC(N)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO10P/c1-4-5-25-34-29-35(34)26-21-17-15-19-23-28-39(43)51-36(31-49-52(46,47)50-32-37(41)40(44)45)30-48-38(42)27-22-18-14-12-10-8-6-7-9-11-13-16-20-24-33(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>
JFSIUCADCRBONT-BPOCUFQESA-L
> <FORMULA>
C40H74NO10P
> <MOLECULAR_WEIGHT>
759.99
> <EXACT_MASS>
759.505034105
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
89.27685674971066
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-{[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(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>
213.79180000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.65e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(17-methyloctadecanoyl)oxy]propyl phosphonato]oxy}propanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23624
> <GENERIC_NAME>
PS(19:iso/15:0cyclo)
$$$$