Mrv0541 05041406412D          

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M  END
> <DATABASE_ID>
DB03646

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@@]([H])(C)CCOC[C@@]([H])(CO)OCC[C@]([H])(C)CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1

> <INCHI_KEY>
ISDBCJSGCHUHFI-UMZPFTBHSA-N

> <FORMULA>
C43H88O3

> <MOLECULAR_WEIGHT>
653.157

> <EXACT_MASS>
652.673346682

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.482560096290637e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
88.27085662703196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis({[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy})propan-1-ol

> <ALOGPS_LOGP>
10.10

> <JCHEM_LOGP>
15.060837744666664

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.603089442794543

> <JCHEM_PKA_STRONGEST_BASIC>
-2.972408677721667

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
204.57850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03646

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-di-O-phytanyl-sn-glycerol

> <SYNONYMS>
2,3-Di-O-phytanyl-sn-glycerol; 2,3-diphytanyl-sn-glycerol; Archaeol

$$$$