Mrv1652305221921082D          

 80 81  0  0  1  0            999 V2000
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8657    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    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
    9.2881    6.1875    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    5.3625    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    4.9500    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
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    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
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    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
   26.4354    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
   25.7210    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
   25.0065    3.7125    0.0000 C   0  0  0  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
   24.2920    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775    3.7125    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
   22.8631    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
   17.8618    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4341    7.4250    0.0000 C   0  0  2  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
   18.5762    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907   10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7197    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.0052    9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7197    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  4  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  4  0  0  0
 36 34  1  0  0  0  0
 37 35  2  0  0  0  0
 38 36  1  0  0  0  0
 42 41  1  0  0  0  0
 43 37  1  0  0  0  0
 43 42  1  0  0  0  0
 44 39  1  6  0  0  0
 45 40  1  1  0  0  0
 46 38  1  0  0  0  0
 47 44  1  0  0  0  0
 48 47  1  0  0  0  0
 50 48  1  0  0  0  0
 51 49  1  0  0  0  0
 52 45  1  0  0  0  0
 52 49  1  0  0  0  0
 53 51  1  0  0  0  0
 54 50  1  0  0  0  0
 42 55  1  6  0  0  0
 55 46  2  0  0  0  0
 56 39  1  0  0  0  0
 57 40  1  0  0  0  0
 43 58  1  1  0  0  0
 46 59  1  4  0  0  0
 47 60  1  6  0  0  0
 48 61  1  6  0  0  0
 49 62  1  1  0  0  0
 50 63  1  6  0  0  0
 64 51  1  0  0  0  0
 65 41  1  0  0  0  0
 53 65  1  1  0  0  0
 66 44  1  0  0  0  0
 66 54  1  0  0  0  0
 67 45  1  0  0  0  0
 67 53  1  0  0  0  0
 52 68  1  1  0  0  0
 54 68  1  6  0  0  0
 42 69  1  6  0  0  0
 43 70  1  6  0  0  0
 44 71  1  1  0  0  0
 45 72  1  6  0  0  0
 47 73  1  1  0  0  0
 48 74  1  1  0  0  0
 49 75  1  6  0  0  0
 50 76  1  6  0  0  0
 77 51  1  0  0  0  0
 52 78  1  1  0  0  0
 53 79  1  6  0  0  0
 54 80  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023466

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(C=CCCCCCCCCCCCCC)[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)C1([H])O)N=C(O)CCCCCCCCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H101NO13/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/h17-18,35,37,42-45,47-54,56-58,60-64H,3-16,19-34,36,38-41H2,1-2H3,(H,55,59)/t42-,43+,44+,45+,47-,48-,49+,50+,51?,52+,53+,54-/m0/s1

> <INCHI_KEY>
MKOKWBRPIBQYJJ-QOTIJYPWSA-N

> <FORMULA>
C54H101NO13

> <MOLECULAR_WEIGHT>
972.3786

> <EXACT_MASS>
971.727292323

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
118.86969360993591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid

> <ALOGPS_LOGP>
7.36

> <JCHEM_LOGP>
11.337915642666665

> <ALOGPS_LOGS>
-5.43

> <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>
269.0486

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-1-{[(2R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracos-15-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023466

> <GENERIC_NAME>
Lactosylceramide (d18:1/24:1(15Z))

$$$$