m1641
Mrv1572012151520222D
60 59 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
-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
-11.0504 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7645 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4786 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1928 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9069 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6211 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3352 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0494 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7635 0.7696 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
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 2 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
41 6 1 0 0 0 0
41 42 2 0 0 0 0
41 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
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
58 60 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006631
> <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)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H84O13P2/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-42(45)52-37-41(38-55-58(50,51)54-36-40(44)35-53-57(47,48)49)56-43(46)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-39(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>
DULQPWHZSPZOKM-UWSJFRPISA-N
> <FORMULA>
C43H84O13P2
> <MOLECULAR_WEIGHT>
871.08
> <EXACT_MASS>
870.538716761
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
101.82763902993429
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(17-methyloctadecanoyl)oxy]-3-[(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)-2-[(17-methyloctadecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24514
> <GENERIC_NAME>
PGP(18:1(9Z)/19:iso)
$$$$