Mrv0541 02251200362D
68 68 0 0 1 0 999 V2000
8.5810 -3.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2500 -2.9620 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
10.6716 -2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4242 -3.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0932 -2.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8458 -3.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5147 -2.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2673 -2.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9363 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6889 -2.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3579 -2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1105 -2.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7795 -2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5321 -2.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2011 -1.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1174 -1.1274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9537 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6227 -1.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3753 -2.1413 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4589 -2.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7899 -3.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8735 -4.2656 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.6943 -4.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0528 -4.3492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9571 -5.0863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2882 -5.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3718 -6.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1244 -6.7278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7028 -6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7864 -7.6934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9502 -6.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2812 -7.0175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8666 -5.7140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1140 -5.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0304 -4.5553 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.8511 -4.4716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2096 -4.6389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9467 -3.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5356 -5.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4519 -4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0442 -1.6585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7968 -1.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4658 -1.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8805 -2.8172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2115 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2951 -4.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6261 -4.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7097 -5.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4623 -5.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5460 -6.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2986 -6.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9676 -6.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7202 -6.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3891 -6.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1417 -6.6313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2254 -7.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9780 -7.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6469 -7.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3995 -7.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0685 -7.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8211 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.4901 -7.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2427 -7.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9117 -6.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6930 -1.1382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8686 -6.3105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.9117 -5.9878 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
8 9 1 0 0 0 0
9 10 1 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 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 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
23 25 2 0 0 0 0
23 26 1 0 0 0 0
27 26 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 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 1 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
27 40 1 0 0 0 0
40 41 1 0 0 0 0
20 42 1 1 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
47 46 1 4 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
50 49 1 4 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
53 52 1 4 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
56 55 1 4 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
59 58 1 4 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
20 66 1 6 0 0 0
27 67 1 6 0 0 0
34 68 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027124
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-18,20-21,24,26,30,32,39,42-47,50-53H,3-10,12,14-16,19,22-23,25,27-29,31,33-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1
> <INCHI_KEY>
JGFYAFZFSQXQIQ-CSDMGBHBSA-N
> <FORMULA>
C47H82O16P2
> <MOLECULAR_WEIGHT>
965.0919
> <EXACT_MASS>
964.5078096
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
106.29263605983427
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
6.70
> <JCHEM_LOGP>
9.728293565333335
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.9166523982166863
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498231982
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663
> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996
> <JCHEM_REFRACTIVITY>
254.62970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.32e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-2-(docosa-4,7,10,13,16-pentaenoyloxy)-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027124
> <GENERIC_NAME>
PIP(16:0/22:5(4Z,7Z,10Z,13Z,16Z))
$$$$