m1670
Mrv1572012151520242D
60 59 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
-15.9381 0.7696 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
-16.6522 1.1814 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
-10.0741 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7882 -0.3560 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
-15.0730 -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
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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
42 6 1 0 0 0 0
42 43 2 0 0 0 0
42 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 1 0 0 0 0
51 52 2 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 1 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
M END
> <DATABASE_ID>
M2MDB006660
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H84O13P2/c1-4-5-6-7-8-9-10-11-12-15-19-22-25-28-31-34-43(46)56-41(38-55-58(50,51)54-36-40(44)35-53-57(47,48)49)37-52-42(45)33-30-27-24-21-18-16-13-14-17-20-23-26-29-32-39(2)3/h11-12,39-41,44H,4-10,13-38H2,1-3H3,(H,50,51)(H2,47,48,49)/b12-11-/t40-,41+/m0/s1
> <INCHI_KEY>
XUGRLCBKDWAUDQ-UWSJFRPISA-N
> <FORMULA>
C43H84O13P2
> <MOLECULAR_WEIGHT>
871.08
> <EXACT_MASS>
870.538716761
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
102.26538806255094
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
7.47
> <JCHEM_LOGP>
12.516857587666665
> <ALOGPS_LOGS>
-6.29
> <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>
230.25100000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
45
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.49e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(17-methyloctadecanoyl)oxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24543
> <GENERIC_NAME>
PGP(19:iso/18:1(9Z))
$$$$