Mrv0541 02251203592D
72 72 0 0 1 0 999 V2000
-17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4328 -3.7125 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
-15.0039 -3.7125 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
-13.5749 -3.7125 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
-12.1460 -3.7125 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
-10.7171 -3.7125 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
-9.2881 -3.7125 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
-7.8592 -3.7125 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
-6.4302 -3.7125 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
-5.0013 -3.7125 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
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.3184 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 O 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 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 -3.7125 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 -3.7125 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 -3.7125 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 -3.7125 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
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 -0.7752 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 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
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25 26 1 0 0 0 0
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27 28 1 0 0 0 0
27 29 2 0 0 0 0
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34 36 1 0 0 0 0
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37 38 1 0 0 0 0
38 39 1 0 0 0 0
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38 41 2 0 0 0 0
36 42 1 0 0 0 0
42 43 1 1 0 0 0
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44 47 2 0 0 0 0
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31 48 1 0 0 0 0
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51 53 1 0 0 0 0
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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
60 59 1 4 0 0 0
60 61 2 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
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66 67 1 0 0 0 0
67 68 1 0 0 0 0
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31 71 1 6 0 0 0
42 72 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027300
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=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)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H89O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)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/h17-19,21,39,42-47,50-52H,3-16,20,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1
> <INCHI_KEY>
XBCSMYYVJNUPJX-WPFJDRAISA-N
> <FORMULA>
C47H89O19P3
> <MOLECULAR_WEIGHT>
1051.1194
> <EXACT_MASS>
1050.521090202
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
115.95188825461669
> <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)-3-(icos-11-enoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
5.90
> <JCHEM_LOGP>
10.690492503999998
> <ALOGPS_LOGS>
-4.84
> <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>
262.15280000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-3-(icos-11-enoyloxy)-2-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027300
> <GENERIC_NAME>
PIP2(20:1(11Z)/18:1(9Z))
$$$$