Mrv0541 02241223582D
66 66 0 0 1 0 999 V2000
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
11.4315 -3.3000 0.0000 C 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 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 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
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
19.2907 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -3.3000 0.0000 O 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 2 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
20.7197 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.5447 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8947 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0052 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8618 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.6868 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0368 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -3.7125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8177 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2940 -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
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 1 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
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
51 50 1 4 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
54 53 1 4 0 0 0
54 55 2 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
59 60 1 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
20 64 1 6 0 0 0
27 65 1 6 0 0 0
34 66 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027119
> <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)CCCCCCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)59-37(35-57-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11,13,17-18,20,22,37,40-45,48-51H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,55,56)(H2,52,53,54)/t37-,40?,41?,42?,43?,44-,45+/m1/s1
> <INCHI_KEY>
KGCZGJHMHNLZHF-XVAPLQSISA-N
> <FORMULA>
C45H82O16P2
> <MOLECULAR_WEIGHT>
941.0705
> <EXACT_MASS>
940.5078096
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
104.10837105932097
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
6.53
> <JCHEM_LOGP>
9.562999548666665
> <ALOGPS_LOGS>
-5.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.9166523982543264
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663
> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996
> <JCHEM_REFRACTIVITY>
243.19450000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.68e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-(icosa-8,11,14-trienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027119
> <GENERIC_NAME>
PIP(16:0/20:3(8Z,11Z,14Z))
$$$$