PE(14:0(3-OH)/12:0(3-OH))
Mrv1652308101903242D
44 43 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
9.5028 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7887 -5.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0746 -5.5010 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
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
16.0392 -7.8771 0.0000 O 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
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
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
31 6 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 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
M END
> <DATABASE_ID>
M2MDB003868
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CC(O)CCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CC(O)CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H62NO10P/c1-3-5-7-9-11-12-14-16-17-19-27(33)23-30(35)39-25-29(26-41-43(37,38)40-22-21-32)42-31(36)24-28(34)20-18-15-13-10-8-6-4-2/h27-29,33-34H,3-26,32H2,1-2H3,(H,37,38)/t27?,28?,29-/m1/s1
> <INCHI_KEY>
NWVHZHRDSVPVLC-BVDFDZHASA-N
> <FORMULA>
C31H62NO10P
> <MOLECULAR_WEIGHT>
639.808
> <EXACT_MASS>
639.411134198
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
105
> <JCHEM_AVERAGE_POLARIZABILITY>
73.72194932797686
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.62
> <JCHEM_LOGP>
5.321881234269108
> <ALOGPS_LOGS>
-5.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.699078696404705
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003131826472
> <JCHEM_PKA_STRONGEST_BASIC>
9.999920654015686
> <JCHEM_POLAR_SURFACE_AREA>
174.83999999999997
> <JCHEM_REFRACTIVITY>
166.4289
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.23e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-[(3-hydroxydodecanoyl)oxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23478
> <GENERIC_NAME>
PE(14:0(3-OH)/12:0(3-OH))
$$$$