Mrv0541 02241201172D          

 57 57  0  0  1  0            999 V2000
    9.6078   -6.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7535   -5.5387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7542   -6.3639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0330   -6.7764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0404   -5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3200   -6.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3283   -5.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4672   -6.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -7.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6152   -5.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6097   -4.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4684   -5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1837   -5.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8973   -5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8984   -4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1845   -3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6120   -5.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3263   -5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3259   -4.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6134   -3.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1855   -3.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9005   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139   -3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3295   -2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0429   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7584   -2.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4718   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1873   -2.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9007   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162   -2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3296   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0452   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7586   -3.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4742   -2.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0409   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7552   -5.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4699   -5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   -5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8988   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6131   -5.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3277   -5.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0421   -5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7567   -5.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4710   -5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1857   -5.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9000   -5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6146   -5.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3290   -5.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0436   -5.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0439   -6.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7586   -6.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7589   -7.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4736   -8.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4740   -8.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1886   -9.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1859  -10.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8990  -10.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  1  1  1  0  0  0
  7 10  1  1  0  0  0
 11 10  1  0  0  0  0
  2 12  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  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
 35 18  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0010712

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35-/t41?,42?,43-,45+,46+,47-,48-/m1/s1

> <INCHI_KEY>
WBOZIXHPUPAOIA-DFJDAMKWSA-N

> <FORMULA>
C48H91NO8

> <MOLECULAR_WEIGHT>
810.238

> <EXACT_MASS>
809.674468893

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
103.52428401991787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15Z)-N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
12.289147161333336

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015713374330051

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.181223595454894

> <JCHEM_PKA_STRONGEST_BASIC>
0.019398339135440534

> <JCHEM_POLAR_SURFACE_AREA>
148.71

> <JCHEM_REFRACTIVITY>
236.11360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15Z)-N-[(4Z)-3-hydroxy-1-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010712

> <GENERIC_NAME>
Galactosylceramide (d18:1/24:1(15Z))

$$$$