Mrv0541 02251204052D
72 72 0 0 1 0 999 V2000
1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.9710 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3210 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1612 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.1131 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4631 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5750 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2440 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7204 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 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
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
32 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
36 38 1 0 0 0 0
36 39 2 0 0 0 0
34 40 1 0 0 0 0
40 41 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 45 2 0 0 0 0
40 46 1 0 0 0 0
29 46 1 0 0 0 0
46 47 1 0 0 0 0
22 48 1 1 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 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
57 56 1 4 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
60 59 1 4 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
63 62 1 4 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
22 70 1 6 0 0 0
29 71 1 6 0 0 0
40 72 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027278
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17-19,21-22,24,39,42-47,50-52H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1
> <INCHI_KEY>
FAOGFDQDHJJZBZ-WPFJDRAISA-N
> <FORMULA>
C47H85O19P3
> <MOLECULAR_WEIGHT>
1047.0877
> <EXACT_MASS>
1046.489790074
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
112.58591038925533
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
5.96
> <JCHEM_LOGP>
9.966649190666669
> <ALOGPS_LOGS>
-4.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.2072584645996338
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744775
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793
> <JCHEM_POLAR_SURFACE_AREA>
302.57
> <JCHEM_REFRACTIVITY>
264.3860000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027278
> <GENERIC_NAME>
PIP2(18:1(9Z)/20:3(8Z,11Z,14Z))
$$$$