Mrv1652310031620352D          

 60 60  0  0  1  0            999 V2000
   30.0078    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    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
    8.5737    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
    9.2881    3.7125    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    4.1250    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
   10.7171    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
   11.4315    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
   12.1460    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
   24.2920    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
   23.5775    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
   13.5749    3.7125    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
   14.2894    4.1250    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
   15.0039    3.7125    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
   15.7184    4.1250    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
   16.4328    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2907    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5762    7.4250    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
   17.8618    7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1473    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2578    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6078    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    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 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 19  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  2  0  0  0  0
 28 26  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 28  1  0  0  0  0
 35 33  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 31 39  1  6  0  0  0
 39 34  2  0  0  0  0
 40 29  1  0  0  0  0
 32 41  1  1  0  0  0
 34 42  1  4  0  0  0
 35 43  1  1  0  0  0
 44 36  1  0  0  0  0
 48 30  1  0  0  0  0
 38 48  1  1  0  0  0
 49 33  1  0  0  0  0
 49 38  1  0  0  0  0
 50 37  1  0  0  0  0
 51 45  1  0  0  0  0
 51 46  2  0  0  0  0
 51 47  2  0  0  0  0
 51 50  1  0  0  0  0
 52 25  1  0  0  0  0
 53 27  1  0  0  0  0
 31 54  1  6  0  0  0
 32 55  1  6  0  0  0
 56 33  1  0  0  0  0
 35 57  1  6  0  0  0
 58 36  1  0  0  0  0
 59 37  1  0  0  0  0
 38 60  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012312

> <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)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H73NO11S/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(41)31(39-34(42)28-26-24-22-20-17-14-12-10-8-6-4-2)30-48-38-36(44)37(50-51(45,46)47)35(43)33(29-40)49-38/h25,27,31-33,35-38,40-41,43-44H,3-24,26,28-30H2,1-2H3,(H,39,42)(H,45,46,47)/b27-25+/t31-,32+,33?,35-,36?,37?,38+/m0/s1

> <INCHI_KEY>
IDRDZZHQLBFQMN-RWJAGHKQSA-N

> <FORMULA>
C38H73NO11S

> <MOLECULAR_WEIGHT>
752.06

> <EXACT_MASS>
751.490433349

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.8697128495156

> <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]tetradecanimidic acid

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
7.6824140011318205

> <ALOGPS_LOGS>
-5.13

> <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>
199.50050000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.60e-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]tetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012312

> <GENERIC_NAME>
3-O-Sulfogalactosylceramide (d18:1/14:0)

$$$$