Mrv0541 02251207072D
72 72 0 0 1 0 999 V2000
-13.5676 -3.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8986 -3.3745 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
-11.4770 -3.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7244 -3.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0554 -3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3028 -3.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6339 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8813 -3.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 -2.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4597 -3.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7907 -2.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0381 -2.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3691 -2.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6165 -2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6482 -2.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7319 -3.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1465 -4.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3137 -6.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 -6.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -7.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 -7.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -6.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9931 -7.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8294 -8.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4983 -7.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0941 -7.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7631 -7.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8991 2.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7353 1.0189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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62 72 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027328
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCC=CCC=CCC=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/C47H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h11,13,17-18,20-21,24-25,29,31,39,42-47,50-52H,3-10,12,14-16,19,22-23,26-28,30,32-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1
> <INCHI_KEY>
LFVYCMOQUUAYLX-WPFJDRAISA-N
> <FORMULA>
C47H83O19P3
> <MOLECULAR_WEIGHT>
1045.0718
> <EXACT_MASS>
1044.47414001
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
109.84009906697345
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(4S,6S)-4-({[(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
5.98
> <JCHEM_LOGP>
9.604727533999998
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.2072584645996232
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744735
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793
> <JCHEM_POLAR_SURFACE_AREA>
302.56999999999994
> <JCHEM_REFRACTIVITY>
265.50260000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-4-{[(2R)-3-(docosa-4,7,10,13,16-pentaenoyloxy)-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027328
> <GENERIC_NAME>
PIP2(22:5(4Z,7Z,10Z,13Z,16Z)/16:0)
$$$$