Mrv0541 02231220182D          

 58 58  0  0  1  0            999 V2000
   11.0929   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024   -6.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217   -6.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2313   -6.8887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9506   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6601   -6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3794   -6.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0890   -6.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8082   -6.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5178   -6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2371   -6.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467   -6.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6659   -6.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3755   -6.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0947   -6.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8044   -6.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5236   -6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2332   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2216   -7.7136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314   -5.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2507   -5.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2605   -4.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9603   -5.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6796   -5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3892   -5.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1084   -5.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8180   -5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5373   -5.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2469   -5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9662   -5.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9525   -6.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6757   -5.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3950   -5.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1046   -5.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3784   -6.8635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3784   -7.6885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6639   -6.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639   -8.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9495   -6.8635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9495   -7.6885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6639   -8.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -6.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5205   -6.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2349   -8.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0929   -8.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   -5.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5334   -5.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2527   -5.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9623   -5.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6816   -5.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3911   -5.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1104   -5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8200   -5.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5393   -5.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2489   -5.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9682   -5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6777   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3970   -5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
  4 19  1  1  0  0  0
  3 20  1  6  0  0  0
 22 21  2  0  0  0  0
 20 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 40 39  1  0  0  0  0
 35  1  1  1  0  0  0
 38 41  1  1  0  0  0
 39 42  1  1  0  0  0
 43 42  1  0  0  0  0
 40 44  1  6  0  0  0
 36 45  1  6  0  0  0
 46 34  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023566

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(53)50-42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)43(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,42-44,46-49,51-52,54-56H,3-35,37,39-41H2,1-2H3,(H,50,53)/b38-36+/t42-,43+,44+,46+,47-,48+,49+/m0/s1

> <INCHI_KEY>
RIGGIBNQNREJCL-ZVFXBQQRSA-N

> <FORMULA>
C49H95NO8

> <MOLECULAR_WEIGHT>
826.2805

> <EXACT_MASS>
825.705769021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
107.7163998259463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
13.095637483000003

> <ALOGPS_LOGS>
-6.72

> <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>
239.598

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023566

> <GENERIC_NAME>
Glucosylceramide (d18:1/25:0)

$$$$