Mrv1652310031620362D          

 66 66  0  0  1  0            999 V2000
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  -10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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M  END
> <DATABASE_ID>
BMDB0012317

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H79NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h17-18,29,31,35-37,39-42,44-45,47-48H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b18-17-,31-29+/t35-,36+,37?,39-,40?,41?,42+/m0/s1

> <INCHI_KEY>
NXJDPFSYOMFVES-DXRRQOOCSA-N

> <FORMULA>
C42H79NO11S

> <MOLECULAR_WEIGHT>
806.15

> <EXACT_MASS>
805.537383542

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.62664013257815

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
9.098785541574282

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.661765423761024

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9573657164499005

> <JCHEM_PKA_STRONGEST_BASIC>
2.43653297142593

> <JCHEM_POLAR_SURFACE_AREA>
195.56999999999996

> <JCHEM_REFRACTIVITY>
219.02110000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z)-N-[(2S,3R,4E)-1-{[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadec-9-enimidic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012317

> <GENERIC_NAME>
3-O-Sulfogalactosylceramide (d18:1/18:1(9Z))

$$$$