Mrv1572012091519212D
60 60 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 1 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
1.8811 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
5.2222 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
-8.0827 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
-11.0501 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7642 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4783 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1924 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9066 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6207 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3348 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0490 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7631 0.7696 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
-4.2502 -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
-11.3915 -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
-12.8197 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5338 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2480 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9621 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6762 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3903 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 5 1 1 0 0 0
6 2 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 1 1 1 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 8 1 0 0 0 0
13 9 1 0 0 0 0
14 13 1 0 0 0 0
15 13 2 0 0 0 0
11 16 1 6 0 0 0
17 12 1 0 0 0 0
18 17 1 0 0 0 0
19 18 2 0 0 0 0
20 18 1 0 0 0 0
21 18 1 0 0 0 0
22 4 1 0 0 0 0
23 22 2 0 0 0 0
24 22 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 2 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 6 1 0 0 0 0
42 41 2 0 0 0 0
43 41 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 1 0 0 0 0
56 55 1 0 0 0 0
57 56 1 0 0 0 0
58 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006629
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCC1CC1CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H82O13P2/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-27-31-42(45)52-36-41(37-55-58(50,51)54-35-40(44)34-53-57(47,48)49)56-43(46)32-28-24-21-18-19-22-26-30-39-33-38(39)29-25-8-6-4-2/h13-14,38-41,44H,3-12,15-37H2,1-2H3,(H,50,51)(H2,47,48,49)/b14-13-/t38?,39?,40-,41-/m1/s1
> <INCHI_KEY>
PQCPABPCGWXFSZ-ZGLIQWPXSA-N
> <FORMULA>
C43H82O13P2
> <MOLECULAR_WEIGHT>
869.064
> <EXACT_MASS>
868.523066696
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
100.64222035822333
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
7.44
> <JCHEM_LOGP>
11.895582116333332
> <ALOGPS_LOGS>
-6.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.040206143698935
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644
> <JCHEM_POLAR_SURFACE_AREA>
195.34999999999997
> <JCHEM_REFRACTIVITY>
228.39640000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.63e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2-{[10-(2-hexylcyclopropyl)decanoyl]oxy}-3-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24512
> <GENERIC_NAME>
PGP(18:1(9Z)/19:0cycv8c)
$$$$