Mrv1652310031620362D          

 68 68  0  0  1  0            999 V2000
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4393    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
   40.7248    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
   40.0104    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
   39.2959    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
   38.5814    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
   37.8670    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
   37.1525    4.1250    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
   36.4380    3.7125    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
   20.7197    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
   22.1486    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
   35.7235    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
   35.0091    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
   34.2946    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
   33.5801    3.7125    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
   32.8657    4.1250    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
   32.1512    3.7125    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
   31.4367    4.1250    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
   30.7223    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7223    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.0078    7.4250    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
   29.2933    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.5788    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.2933    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6894    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0394    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.1512    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788    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 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  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
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 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
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 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 37  1  0  0  0  0
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 45 43  1  0  0  0  0
 45 44  1  0  0  0  0
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 39 47  1  6  0  0  0
 47 42  2  0  0  0  0
 48 37  1  0  0  0  0
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 43 51  1  1  0  0  0
 52 44  1  0  0  0  0
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 57 46  1  0  0  0  0
 58 45  1  0  0  0  0
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 61 35  1  0  0  0  0
 39 62  1  6  0  0  0
 40 63  1  6  0  0  0
 64 41  1  0  0  0  0
 43 65  1  6  0  0  0
 66 44  1  0  0  0  0
 67 45  1  0  0  0  0
 46 68  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012316

> <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)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H89NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-56-46-44(52)45(58-59(53,54)55)43(51)41(37-48)57-46/h33,35,39-41,43-46,48-49,51-52H,3-32,34,36-38H2,1-2H3,(H,47,50)(H,53,54,55)/b35-33+/t39-,40+,41?,43-,44?,45?,46+/m0/s1

> <INCHI_KEY>
UAKYQMHTPLVMJD-VXMMEDIRSA-N

> <FORMULA>
C46H89NO11S

> <MOLECULAR_WEIGHT>
864.27

> <EXACT_MASS>
863.615633864

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
106.10993814841882

> <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]docosanimidic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
11.23896332113182

> <ALOGPS_LOGS>
-6.03

> <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>
236.30850000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-04 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]docosanimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012316

> <GENERIC_NAME>
3-O-Sulfogalactosylceramide (d18:1/22:0)

$$$$