Mrv0541 02231220212D
101100 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
YMDB00928
> <DATABASE_NAME>
YMDB
> <SMILES>
CC(CCO)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47+,85-49+,86-51-,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69-,96-71+,97-73+,98-75+,99-77+
> <INCHI_KEY>
KEVPZUBEAUSPNJ-OYHKHEHLSA-N
> <FORMULA>
C100H164O
> <MOLECULAR_WEIGHT>
1382.3716
> <EXACT_MASS>
1381.27821987
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
189.17334534028558
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6E,10E,14E,18E,22Z,26E,30E,34E,38E,42E,46E,50E,54E,58Z,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaen-1-ol
> <ALOGPS_LOGP>
9.62
> <JCHEM_LOGP>
32.62691226733334
> <ALOGPS_LOGS>
-6.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109791816239
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759770595770613
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
478.9328999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dolichol
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00928
> <GENERIC_NAME>
Dolichol-20
> <SYNONYMS>
Dolichol; Dolichol (C100); Dolichol 20; Dolichol phosphate; Dolichyl phosphate
$$$$