PGP(20:0/22:1(13Z))
Mrv1652303312000162D
65 64 0 0 0 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 0.7695 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
-2.7923 -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 1.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8810 0.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 0.3435 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
5.2222 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
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 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 0.7695 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 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 0.7695 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 0.7695 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
-11.6534 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3675 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0816 0.7695 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 0.7695 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
-15.9381 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6522 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3663 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0804 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
-7.8209 -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
-11.3915 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1056 -0.7691 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
-15.0729 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7871 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.5012 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.2153 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.9294 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.6435 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 22 1 0 0 0 0
2 6 1 6 0 0 0
2 5 1 1 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
12 11 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
43 6 1 0 0 0 0
13 8 1 0 0 0 0
11 16 1 1 0 0 0
11 1 1 6 0 0 0
12 17 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
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
43 44 2 0 0 0 0
43 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 1 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
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097144
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H94O13P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(51)61-46(44-60-63(55,56)59-42-45(49)41-58-62(52,53)54)43-57-47(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,45-46,49H,3-16,18,20-44H2,1-2H3,(H,55,56)(H2,52,53,54)/b19-17-/t45-,46+/m0/s1
> <INCHI_KEY>
GKEASYWLQKLULP-BGJNLRDFSA-N
> <FORMULA>
C48H94O13P2
> <MOLECULAR_WEIGHT>
941.215
> <EXACT_MASS>
940.616967083
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
112.98526127966241
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
8.45
> <JCHEM_LOGP>
14.897250481333336
> <ALOGPS_LOGS>
-6.47
> <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>
253.30840000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.18e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(icosanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097144
> <GENERIC_NAME>
PGP(20:0/22:1(13Z))
$$$$