Mrv0541 02251202032D
70 70 0 0 1 0 999 V2000
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-12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-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
-2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 -4.5375 0.0000 O 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
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8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.1460 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB027310
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCC=CCC=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)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2)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/h11,13,17-18,20,22,37,40-45,48-50H,3-10,12,14-16,19,21,23-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/t37-,40?,41?,42?,43+,44?,45+/m1/s1
> <INCHI_KEY>
KADWVSIKLGEVBC-LFTNFPGXSA-N
> <FORMULA>
C45H83O19P3
> <MOLECULAR_WEIGHT>
1021.0504
> <EXACT_MASS>
1020.47414001
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
107.38596102467625
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(4S,6S)-4-({[(2R)-2-(hexadecanoyloxy)-3-(icosa-8,11,14-trienoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
5.58
> <JCHEM_LOGP>
9.439433517333333
> <ALOGPS_LOGS>
-4.39
> <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>
254.06740000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-4-{[(2R)-2-(hexadecanoyloxy)-3-(icosa-8,11,14-trienoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027310
> <GENERIC_NAME>
PIP2(20:3(8Z,11Z,14Z)/16:0)
$$$$