Mrv1652310031620362D          

 66 66  0  0  1  0            999 V2000
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5814    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
   37.8670    3.7125    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
   37.1525    4.1250    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
   36.4380    3.7125    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
   35.7235    4.1250    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
   35.0091    3.7125    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
   34.2946    4.1250    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
   33.5801    3.7125    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
   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
   20.0052    4.1250    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
   20.7197    3.7125    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
   21.4341    4.1250    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
   22.1486    3.7125    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
   22.8631    4.1250    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
   23.5775    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
   24.2920    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
   25.0065    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8644    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1499    7.4250    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
   26.4354    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7210    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.4354    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8315    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1815    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210    5.7750    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  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  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  2  0  0  0  0
 34 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 33  1  0  0  0  0
 38 37  1  0  0  0  0
 39 35  1  0  0  0  0
 40 34  1  0  0  0  0
 41 39  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 37 45  1  6  0  0  0
 45 40  2  0  0  0  0
 46 35  1  0  0  0  0
 38 47  1  1  0  0  0
 40 48  1  4  0  0  0
 41 49  1  1  0  0  0
 50 42  1  0  0  0  0
 54 36  1  0  0  0  0
 44 54  1  1  0  0  0
 55 39  1  0  0  0  0
 55 44  1  0  0  0  0
 56 43  1  0  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 53  2  0  0  0  0
 57 56  1  0  0  0  0
 58 31  1  0  0  0  0
 59 33  1  0  0  0  0
 37 60  1  6  0  0  0
 38 61  1  6  0  0  0
 62 39  1  0  0  0  0
 41 63  1  6  0  0  0
 64 42  1  0  0  0  0
 65 43  1  0  0  0  0
 44 66  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012315

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])OC([H])(CO)[C@]([H])(O)C([H])(OS(O)(=O)=O)C1([H])O)N=C(O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H85NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-40(48)45-37(38(47)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-54-44-42(50)43(56-57(51,52)53)41(49)39(35-46)55-44/h31,33,37-39,41-44,46-47,49-50H,3-30,32,34-36H2,1-2H3,(H,45,48)(H,51,52,53)/b33-31+/t37-,38+,39?,41-,42?,43?,44+/m0/s1

> <INCHI_KEY>
AURCBSWGPREGRQ-MSXRKHCASA-N

> <FORMULA>
C44H85NO11S

> <MOLECULAR_WEIGHT>
836.22

> <EXACT_MASS>
835.584333735

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
101.82704453387063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
10.34982599113182

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.654249855682102

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9572341823498194

> <JCHEM_PKA_STRONGEST_BASIC>
2.4288567021682517

> <JCHEM_POLAR_SURFACE_AREA>
195.56999999999996

> <JCHEM_REFRACTIVITY>
227.10650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012315

> <GENERIC_NAME>
3-O-Sulfogalactosylceramide (d18:1/20:0)

$$$$