PGP(14:1(9Z)/16:1(11Z))
Mrv1652306231616172D
53 52 0 0 1 0 999 V2000
2.7850 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
-3.0920 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 -0.3495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 -0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 0.7709 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
2.9276 -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
3.6379 0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 0.5557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 1.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9405 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6546 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3688 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0829 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7971 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5112 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2254 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0504 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7645 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4786 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1928 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9069 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3928 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1069 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8210 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5352 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2493 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9635 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6776 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5026 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2168 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9309 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6450 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3592 -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 2 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
37 6 1 0 0 0 0
37 38 2 0 0 0 0
37 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
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB14251
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCC\C=C/CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H68O13P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(39)49-34(32-48-51(43,44)47-30-33(37)29-46-50(40,41)42)31-45-35(38)27-25-23-21-19-17-14-12-10-8-6-4-2/h9-12,33-34,37H,3-8,13-32H2,1-2H3,(H,43,44)(H2,40,41,42)/b11-9-,12-10-/t33-,34+/m0/s1
> <INCHI_KEY>
IIMPGFONGGKPCP-AKUVJSLYSA-N
> <FORMULA>
C36H68O13P2
> <MOLECULAR_WEIGHT>
770.875
> <EXACT_MASS>
770.413516246
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
85.88853376628597
> <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-[(9Z)-tetradec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
5.94
> <JCHEM_LOGP>
9.200504844666666
> <ALOGPS_LOGS>
-5.57
> <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>
199.21300000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.09e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(11Z)-hexadec-11-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB14251
> <GENERIC_NAME>
PGP(14:1(9Z)/16:1(11Z))
$$$$