PE(10:0(3-OH)/17:0cycw7)
Mrv1652308101903212D
44 44 0 0 1 0 999 V2000
19.3839 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7088 -5.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0337 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0590 -5.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3586 -5.9135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1819 -6.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7340 -5.5239 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3443 -4.8487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1238 -6.1990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4092 -5.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0843 -5.5239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7594 -5.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4345 -5.5239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2965 -6.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6440 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6440 -4.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9299 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2157 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2157 -4.7296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5016 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7875 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0734 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3593 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6452 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9311 -5.5010 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
17.4675 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4675 -7.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7534 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0392 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3251 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6110 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8969 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1828 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4686 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7545 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0404 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3263 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6122 -6.6925 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 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7557 -6.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0416 -7.1057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
5 15 1 0 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
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
18 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
27 6 1 0 0 0 0
27 28 2 0 0 0 0
27 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
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 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
M END
> <DATABASE_ID>
M2MDB003839
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCC1CC1CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C32H62NO9P/c1-3-5-7-10-15-19-29(34)24-32(36)39-25-30(26-41-43(37,38)40-22-21-33)42-31(35)20-16-12-9-11-14-18-28-23-27(28)17-13-8-6-4-2/h27-30,34H,3-26,33H2,1-2H3,(H,37,38)/t27?,28?,29?,30-/m1/s1
> <INCHI_KEY>
CJCVYNYHOBNCBY-VXBYCJGMSA-N
> <FORMULA>
C32H62NO9P
> <MOLECULAR_WEIGHT>
635.82
> <EXACT_MASS>
635.416219578
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
105
> <JCHEM_AVERAGE_POLARIZABILITY>
74.12144536964374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
5.51
> <JCHEM_LOGP>
6.218435926702927
> <ALOGPS_LOGS>
-6.21
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.000115091666583
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136232716
> <JCHEM_PKA_STRONGEST_BASIC>
9.999924995252952
> <JCHEM_POLAR_SURFACE_AREA>
154.60999999999999
> <JCHEM_REFRACTIVITY>
167.6074
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.97e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23449
> <GENERIC_NAME>
PE(10:0(3-OH)/17:0cycw7c)
$$$$