Mrv0541 02241203562D          

 53 53  0  0  1  0            999 V2000
   24.3790   -4.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7447   -4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3382   -4.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4072   -5.8267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0415   -5.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4480   -5.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.3790   -3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040   -5.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4556   -5.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1002   -3.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5859   -4.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0541   -6.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3145   -2.9072    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.6431   -2.1504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4949   -3.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9859   -3.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9849   -5.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2750   -5.6050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5560   -5.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8462   -5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1272   -5.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173   -5.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6983   -5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9885   -5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695   -5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5597   -5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8405   -5.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1307   -5.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -5.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019   -5.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828   -5.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -5.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540   -5.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8441   -5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4332   -6.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0636   -6.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2975   -4.4491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8537   -4.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1450   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8595   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0029   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4319   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1463   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8608   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5753   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2897   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7187   -6.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7187   -7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  1  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17  8  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  2  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 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 18 35  1  6  0  0  0
 18 36  1  1  0  0  0
 19 37  1  1  0  0  0
 19 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 35  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040775

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCC\C=C\[C@](O)([H])[C@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)NC(=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-DFHIDUAUSA-N

> <FORMULA>
C38H73NO11S

> <MOLECULAR_WEIGHT>
752.051

> <EXACT_MASS>
751.490432873

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
89.63765470731883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
6.207818471507977

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292226

> <JCHEM_PKA_STRONGEST_BASIC>
0.02524203968731853

> <JCHEM_POLAR_SURFACE_AREA>
192.08

> <JCHEM_REFRACTIVITY>
198.97880000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-tetradecanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

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

$$$$