LacCer(d18:1/18:0)
  Mrv1652306132000112D          

 64 65  0  0  0  0            999 V2000
   -0.1480    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5663    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526    2.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -0.4656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5526   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9876    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    2.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4117    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4117    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5526    0.3588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8406    0.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5526    2.0031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2647    1.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2647    0.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8626    0.7697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8626    1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5767    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2896    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0038    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7179    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4320    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1461    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8603    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5744    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2740   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9881   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7022   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1305   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8446   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5587   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2729   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9870   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7011   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4152   -0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  6  0  0  0
  4 46  1  0  0  0  0
  1 29  1  0  0  0  0
  6  9  1  0  0  0  0
 11 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21  5  1  1  0  0  0
 20  6  1  6  0  0  0
 22  7  1  6  0  0  0
 17 10  1  1  0  0  0
 18 13  1  6  0  0  0
 23 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 16  1  6  0  0  0
 26  8  1  6  0  0  0
 23 11  1  1  0  0  0
 27 12  1  1  0  0  0
 28 15  1  1  0  0  0
 13  2  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028304

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO13/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h29,31,36-39,41-48,50-52,54-58H,3-28,30,32-35H2,1-2H3,(H,49,53)/b31-29+/t36-,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48-/m0/s1

> <INCHI_KEY>
VOZHMDQUIRUFQW-LOTHNZFDSA-N

> <FORMULA>
C48H91NO13

> <MOLECULAR_WEIGHT>
890.235

> <EXACT_MASS>
889.649042003

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
107.71037118538754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4E)-1-{[(2R,3R,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]octadecanamide

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
8.212821182333329

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442514639800741

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.920303071106915

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813779338405872

> <JCHEM_POLAR_SURFACE_AREA>
227.85999999999996

> <JCHEM_REFRACTIVITY>
239.8043

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4E)-1-{[(2R,3R,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]octadecanamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028304

> <GENERIC_NAME>
Lactosylceramide (d18:1/18:0)

$$$$