Mrv1652310031620012D          

 82 82  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0010159

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)61-35-37(63-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-62-71(59,60)67-42-40(48)43(64-68(50,51)52)45(66-70(56,57)58)44(41(42)49)65-69(53,54)55/h17-20,37,40-45,48-49H,3-16,21-36H2,1-2H3,(H,59,60)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/b19-17-,20-18-/t37-,40+,41?,42-,43+,44?,45?/m1/s1

> <INCHI_KEY>
BKZGAUKGSXXGQM-KBSSTHLTSA-N

> <FORMULA>
C45H86O22P4

> <MOLECULAR_WEIGHT>
1103.056

> <EXACT_MASS>
1102.456122401

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
114.00009998598875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
9.677789142666668

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8765603748764539

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3812215552389957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689092099062057

> <JCHEM_POLAR_SURFACE_AREA>
349.1000000000001

> <JCHEM_REFRACTIVITY>
263.82370000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2S,3S)-3-{[(2R)-2,3-bis[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010159

> <GENERIC_NAME>
PIP3(18:1(9Z)/18:1(9Z))

$$$$