PGP(i-19:0/14:0(3-OH))
Mrv1652308101904392D
57 56 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 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0918 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 0.3607 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 0.3607 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 0.6480 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 0.3434 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
-4.5121 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
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 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
-8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6532 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3673 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2239 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9380 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6521 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6521 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 -1.5405 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
-4.9643 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -1.5405 0.0000 O 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
-8.5349 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2490 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9631 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6772 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3914 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1055 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8196 -0.3560 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
45 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 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006653
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H78O14P2/c1-4-5-6-7-8-14-18-21-24-27-35(40)29-39(43)53-37(33-52-55(47,48)51-31-36(41)30-50-54(44,45)46)32-49-38(42)28-25-22-19-16-13-11-9-10-12-15-17-20-23-26-34(2)3/h34-37,40-41H,4-33H2,1-3H3,(H,47,48)(H2,44,45,46)/t35?,36-,37+/m0/s1
> <INCHI_KEY>
DKGIKXCYIUPMCD-AYZHLZKXSA-N
> <FORMULA>
C39H78O14P2
> <MOLECULAR_WEIGHT>
832.987
> <EXACT_MASS>
832.486681188
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
95.98993584825833
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
5.76
> <JCHEM_LOGP>
9.869693517333332
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402061433877954
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792962104041
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271
> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996
> <JCHEM_REFRACTIVITY>
212.24590000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24536
> <GENERIC_NAME>
PGP(19:iso/14:0(3-OH))
$$$$