Mrv0541 02241223442D          

 66 66  0  0  1  0            999 V2000
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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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   35.0091    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7235    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4025   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7197   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 56 66  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB027159

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17,19,37,40-45,48-51H,3-16,18,20-36H2,1-2H3,(H,55,56)(H2,52,53,54)/t37-,40?,41?,42?,43?,44-,45+/m1/s1

> <INCHI_KEY>
CRCVHZNACRWLHX-XVAPLQSISA-N

> <FORMULA>
C45H86O16P2

> <MOLECULAR_WEIGHT>
945.1023

> <EXACT_MASS>
944.539109728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
106.36093593178437

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-(octadec-9-enoyloxy)-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.58

> <JCHEM_LOGP>
10.286842861999999

> <ALOGPS_LOGS>
-5.23

> <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>
240.96130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-(octadec-9-enoyloxy)-2-(octadecanoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027159

> <GENERIC_NAME>
PIP(18:1(9Z)/18:0)

$$$$