HMDB0009815PI(18:0/20:4(5Z,8Z,11Z,14Z))
  Mrv1652311261917212D          

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M  END
> <DATABASE_ID>
HMDB0009815

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1

> <INCHI_KEY>
KRTOMQDUKGRFDJ-ZAHDIIMDSA-N

> <FORMULA>
C47H83O13P

> <MOLECULAR_WEIGHT>
887.142

> <EXACT_MASS>
886.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.7832961136697

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
10.213781253333337

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8332552462030662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
242.6402000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy([(1S,2R,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0009815

> <GENERIC_NAME>
PI(18:0/20:4(5Z,8Z,11Z,14Z))

> <SYNONYMS>
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(18:0/20:4); Phosphatidylinositol(18:0/20:4n6); Phosphatidylinositol(18:0/20:4w6); Phosphatidylinositol(38:4); PI(18:0/20:4); PI(18:0/20:4n6); PI(18:0/20:4w6); PI(38:4); PIno(18:0/20:4); PIno(18:0/20:4n6); PIno(18:0/20:4w6); PIno(38:4)

$$$$
