Mrv1652310031620002D          

 76 76  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0010148

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h14,16,33,36-41,44-45H,3-13,15,17-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/b16-14-/t33-,36+,37?,38-,39+,40?,41?/m1/s1

> <INCHI_KEY>
FLQSJIBLYKXZJZ-BUPXORFJSA-N

> <FORMULA>
C41H80O22P4

> <MOLECULAR_WEIGHT>
1048.964

> <EXACT_MASS>
1048.409172208

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
106.36910278310233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
8.261436139333334

> <ALOGPS_LOGS>
-3.21

> <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>
244.30310000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010148

> <GENERIC_NAME>
PIP3(16:0/16:1(9Z))

$$$$