Mrv1902 04071905102D          

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M  END
> <DATABASE_ID>
DB04661

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1

> <INCHI_KEY>
ZZQWQNAZXFNSEP-JCOQVFCVSA-N

> <FORMULA>
C48H91NO11S

> <MOLECULAR_WEIGHT>
890.301

> <EXACT_MASS>
889.631283449

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
109.48594936475018

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
10.564914917610293

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.18939610615506

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9115901925718546

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9850048448833624

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
246.1054

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-tetracosenoyl sulfatide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
cis-tetracosenoyl sulfatide

> <SYNONYMS>
1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine; C24:1 Sulfatide

$$$$