PE(19:0cycv8c/14:0(3-OH))
Mrv1652309191822482D
50 50 0 0 0 0 999 V2000
19.3840 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7089 -5.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0338 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0592 -5.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3587 -5.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1821 -6.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7342 -5.5239 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3445 -4.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1240 -6.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4094 -5.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0845 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7596 -5.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4347 -5.5239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2967 -6.7229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6441 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6441 -4.7297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9300 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2159 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5017 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7876 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0735 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3594 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6453 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9311 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2170 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5029 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7888 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0746 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3605 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6464 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2182 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7899 -5.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4676 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4676 -7.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7535 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0394 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0394 -7.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3252 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6111 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8970 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1829 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4688 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7546 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0405 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3264 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6123 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8981 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1840 -6.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
5 15 1 0 0 0 0
2 14 1 1 0 0 0
35 6 1 0 0 0 0
15 16 2 0 0 0 0
15 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
26 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 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
M END
> <DATABASE_ID>
M2MDB003909
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC1CC1CCCCCC)(COP(O)(=O)OCCN)OC(=O)CC(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO9P/c1-3-5-7-9-10-11-14-17-21-25-35(40)30-38(42)48-36(32-47-49(43,44)46-28-27-39)31-45-37(41)26-22-18-15-12-13-16-20-24-34-29-33(34)23-19-8-6-4-2/h33-36,40H,3-32,39H2,1-2H3,(H,43,44)/t33?,34?,35?,36-/m1/s1
> <INCHI_KEY>
WNUNOTPYWVJTGL-VUCGXSAYSA-N
> <FORMULA>
C38H74NO9P
> <MOLECULAR_WEIGHT>
719.982
> <EXACT_MASS>
719.510119965
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
86.53625095479698
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
7.06
> <JCHEM_LOGP>
8.88584791670294
> <ALOGPS_LOGS>
-6.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.000097951546987
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003132175717
> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995081619
> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999
> <JCHEM_REFRACTIVITY>
195.21340000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23519
> <GENERIC_NAME>
PE(19:0cycv8c/14:0(3-OH))
$$$$