Mrv1572004271600102D          

 56 56  0  0  1  0            999 V2000
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    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1473    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM040784

> <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@]([H])(O)[C@@]1([H])O)N=C(O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,31-33,35-38,40-41,43-45H,3-24,26,28-30H2,1-2H3,(H,39,42)/b27-25+/t31?,32?,33-,35+,36+,37-,38-/m1/s1

> <INCHI_KEY>
BDGGMKFFYWPIFU-KGGCDXAUSA-N

> <FORMULA>
C38H73NO8

> <MOLECULAR_WEIGHT>
672.001

> <EXACT_MASS>
671.533618315

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.30718271086505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
9.024986295000001

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20613392405592

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.813854553241642

> <JCHEM_PKA_STRONGEST_BASIC>
2.7207933676967873

> <JCHEM_POLAR_SURFACE_AREA>
152.2

> <JCHEM_REFRACTIVITY>
189.50870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Galactosylceramide (d18:1/14:0)

> <CAS>
148347-41-5

$$$$