Mrv0541 02251201482D
70 70 0 0 1 0 999 V2000
-3.5724 -2.8875 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
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
4.2868 -3.3000 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
8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -3.3000 0.0000 C 0 0 2 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 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
12.1460 -2.0625 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 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
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 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5737 -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
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.1283 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.2552 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6052 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3862 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8625 -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
21 20 1 6 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 2 0 0 0 0
24 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 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 4 0 0 0
36 37 2 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
21 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
45 47 2 0 0 0 0
45 48 1 0 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 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
56 58 1 0 0 0 0
56 59 2 0 0 0 0
54 60 1 0 0 0 0
60 61 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
62 65 2 0 0 0 0
60 66 1 0 0 0 0
49 66 1 0 0 0 0
66 67 1 0 0 0 0
21 68 1 1 0 0 0
49 69 1 6 0 0 0
60 70 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027284
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(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)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h11,13,17-20,37,40-45,48-50H,3-10,12,14-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/t37-,40?,41?,42?,43+,44?,45+/m1/s1
> <INCHI_KEY>
DNCLFFFEQLAQJT-LFTNFPGXSA-N
> <FORMULA>
C45H83O19P3
> <MOLECULAR_WEIGHT>
1021.0504
> <EXACT_MASS>
1020.47414001
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
109.15015406660456
> <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-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
5.56
> <JCHEM_LOGP>
9.439433517333333
> <ALOGPS_LOGS>
-4.38
> <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>
302.56999999999994
> <JCHEM_REFRACTIVITY>
254.06740000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.22e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027284
> <GENERIC_NAME>
PIP2(18:2(9Z,12Z)/18:1(9Z))
$$$$