Mrv0541 02241201172D          

 53 53  0  0  1  0            999 V2000
   11.0556   -6.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2013   -5.5386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2020   -6.3638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4808   -6.7763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4882   -5.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678   -6.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7761   -5.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9150   -6.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4815   -7.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0630   -5.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9162   -5.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6316   -5.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451   -5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3462   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6322   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0597   -5.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7740   -5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7736   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0611   -3.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6333   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0616   -3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7772   -2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4906   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2061   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9195   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6351   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3485   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0640   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7774   -3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4929   -2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2063   -3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9218   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4810   -5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2027   -5.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -5.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6314   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3385   -5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0601   -5.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7672   -5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4889   -5.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1959   -5.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9176   -5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6246   -5.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3463   -5.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6324   -5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3394   -5.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0010710

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31-/t37?,38?,39-,41+,42+,43-,44-/m1/s1

> <INCHI_KEY>
DFELABABMXOKTD-RBULGSFCSA-N

> <FORMULA>
C44H85NO8

> <MOLECULAR_WEIGHT>
756.1476

> <EXACT_MASS>
755.627518701

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
96.51058938355227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
10.872794158000001

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.01939833913543909

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
216.59300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010710

> <GENERIC_NAME>
Galactosylceramide (d18:1/20:0)

$$$$