PGP(12:0(3-OH)/i-19:0)
Mrv1652308101904342D
55 54 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
-5.9405 1.5410 0.0000 O 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
-10.9395 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6536 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3677 0.3564 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
-11.3918 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1059 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8200 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5341 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2483 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9624 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6766 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6766 -1.1811 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
25 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
36 6 1 0 0 0 0
36 37 2 0 0 0 0
36 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
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 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
53 55 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006559
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CC(O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H74O14P2/c1-4-5-6-7-15-19-22-25-33(38)27-37(41)47-30-35(31-50-53(45,46)49-29-34(39)28-48-52(42,43)44)51-36(40)26-23-20-17-14-12-10-8-9-11-13-16-18-21-24-32(2)3/h32-35,38-39H,4-31H2,1-3H3,(H,45,46)(H2,42,43,44)/t33?,34-,35+/m0/s1
> <INCHI_KEY>
CHESALVBLJYTOC-ZYVKZGOESA-N
> <FORMULA>
C37H74O14P2
> <MOLECULAR_WEIGHT>
804.933
> <EXACT_MASS>
804.455381059
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
91.30008817468288
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
5.27
> <JCHEM_LOGP>
8.980556187333333
> <ALOGPS_LOGS>
-5.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.040206143675361
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792963261795
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683
> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996
> <JCHEM_REFRACTIVITY>
203.0439
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(3-hydroxydodecanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24442
> <GENERIC_NAME>
PGP(12:0(3-OH)/19:iso)
$$$$