Mrv0541 02241223022D          

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M  END
> <DATABASE_ID>
YMDB01216

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H65O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h12-13,27,30-35,38-42H,3-11,14-26H2,1-2H3,(H,43,44)/b13-12-/t27-,30?,31-,32?,33?,34?,35-/m1/s1

> <INCHI_KEY>
YOFWHMBVUYEZQE-ISSBOLIHSA-N

> <FORMULA>
C35H65O13P

> <MOLECULAR_WEIGHT>
724.8566

> <EXACT_MASS>
724.416278678

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
81.63530758699632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.964722243333333

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.83325524620329

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
184.07840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-[(9Z)-hexadec-9-enoyloxy]propoxy[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01216

> <GENERIC_NAME>
PI(10:0/16:1(9Z))

> <SYNONYMS>
1-decanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol); 1-decanoyl-2-palmitoleoyl-sn-glycero-3-phosphoinositol; Phosphatidylinositol(10:0/16:1); Phosphatidylinositol(10:0/16:1n7); Phosphatidylinositol(10:0/16:1w7); Phosphatidylinositol(26:1); PI(10:0/16:1); PI(10:0/16:1n7); PI(10:0/16:1w7); PI(26:1); PIno(10:0/16:1); PIno(10:0/16:1n7); PIno(10:0/16:1w7); PIno(26:1)

$$$$