Mrv0541 02241222292D
122121 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
YMDB00645
> <DATABASE_NAME>
YMDB
> <SMILES>
[H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C95H156O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76H2,1-20H3,(H,99,100)(H2,96,97,98)
> <INCHI_KEY>
FYEGCRWKXQFQDE-UHFFFAOYSA-N
> <FORMULA>
C95H156O7P2
> <MOLECULAR_WEIGHT>
1472.1985
> <EXACT_MASS>
1471.13263037
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
191.8153587221526
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({hydroxy[(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-nonadecaen-1-yl)oxy]phosphoryl}oxy)phosphonic acid
> <ALOGPS_LOGP>
9.81
> <JCHEM_LOGP>
30.172161460666665
> <ALOGPS_LOGS>
-6.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1843406094078315
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
477.5720999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.05e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
nonadecaprenyl diphosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00645
> <GENERIC_NAME>
nonadecaprenyl diphosphate
> <SYNONYMS>
(E)-heptaprenyl diphosphate; all-trans-Heptaprenyl diphosphate; alpha-dihydrononadecaprenyl phosphate; Dolichyl-19 phosphate
$$$$