Mrv1572004261605382D          

 82 83  0  0  1  0            999 V2000
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   44.2972    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.5827    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.1538    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM035723

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])C([H])(O)C([H])(CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H103NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-46(59)55-42(43(58)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)41-65-53-51(64)49(62)52(45(40-57)67-53)68-54-50(63)48(61)47(60)44(39-56)66-54/h35,37,42-45,47-54,56-58,60-64H,3-34,36,38-41H2,1-2H3,(H,55,59)/b37-35+/t42?,43?,44-,45-,47+,48+,49-,50-,51-,52+,53-,54-/m1/s1

> <INCHI_KEY>
KDEYEEYMIPNKIJ-GBBKOBIKSA-N

> <FORMULA>
C54H103NO13

> <MOLECULAR_WEIGHT>
974.412

> <EXACT_MASS>
973.742942381

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
120.68745611582172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4E)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanimidic acid

> <ALOGPS_LOGP>
7.44

> <JCHEM_LOGP>
11.699837299333332

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.939338000391112

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.8112932365856915

> <JCHEM_PKA_STRONGEST_BASIC>
2.59996375782802

> <JCHEM_POLAR_SURFACE_AREA>
231.34999999999994

> <JCHEM_REFRACTIVITY>
267.932

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4E)-1-{[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galabiosylceramide (d18:1/24:0)

$$$$