PGP(16:0/16:1(11Z))
Mrv1652306231616302D
55 54 0 0 1 0 999 V2000
2.7849 0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 0.3608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0919 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 0.3437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9275 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.6481 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 0.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 0.5557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 1.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9392 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6533 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3674 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0816 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7957 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5098 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2240 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3926 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1067 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8208 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5350 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2491 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9632 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6773 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5023 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2165 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9306 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6447 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3588 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 5 1 1 0 0 0
3 4 1 0 0 0 0
4 22 1 0 0 0 0
7 2 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
11 16 1 0 0 0 0
11 1 1 6 0 0 0
12 11 1 0 0 0 0
12 17 1 0 0 0 0
13 9 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 8 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
22 23 2 0 0 0 0
22 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
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
37 38 1 0 0 0 0
39 6 1 0 0 0 0
39 40 2 0 0 0 0
39 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 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB14373
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H74O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,35-36,39H,3-9,11,13-34H2,1-2H3,(H,45,46)(H2,42,43,44)/b12-10-/t35-,36+/m0/s1
> <INCHI_KEY>
SQYBPZGONLAWDO-PTINEBJGSA-N
> <FORMULA>
C38H74O13P2
> <MOLECULAR_WEIGHT>
800.945
> <EXACT_MASS>
800.460466439
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
91.87707548322716
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(11Z)-hexadec-11-enoyloxy]-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
6.64
> <JCHEM_LOGP>
10.451563831333331
> <ALOGPS_LOGS>
-5.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402061436989327
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644
> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997
> <JCHEM_REFRACTIVITY>
207.29840000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.95e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(11Z)-hexadec-11-enoyloxy]-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB14373
> <GENERIC_NAME>
PGP(16:0/16:1(11Z))
$$$$