Mrv0541 02251207212D          

 76 76  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
FDB027340

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13-14,16-17,19,22,24,39,42-47,50-51H,3-10,12,15,18,20-21,23,25-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/t39-,42?,43?,44-,45+,46?,47?/m1/s1

> <INCHI_KEY>
BECIVKAHRHVYFO-YVEBGHGTSA-N

> <FORMULA>
C47H86O22P4

> <MOLECULAR_WEIGHT>
1127.0676

> <EXACT_MASS>
1126.456120484

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
117.24855994867144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3s,5S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-11-enoyloxy)propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
9.843083159333336

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
0.8765603748764552

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3812215552389957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.689092099062057

> <JCHEM_POLAR_SURFACE_AREA>
349.1

> <JCHEM_REFRACTIVITY>
275.25890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3s,5S)-2,4-dihydroxy-3-{[hydroxy(2R)-2-(icosa-8,11,14-trienoyloxy)-3-(octadec-11-enoyloxy)propoxyphosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027340

> <GENERIC_NAME>
PIP3(18:1(11Z)/20:3(8Z,11Z,14Z))

$$$$