Mrv0541 02241203562D          

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M  END
> <DATABASE_ID>
FDB028938

> <DATABASE_NAME>
foodb

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

> <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-GJOJTGTQSA-N

> <FORMULA>
C46H89NO11S

> <MOLECULAR_WEIGHT>
864.264

> <EXACT_MASS>
863.615633385

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
106.80444670977263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
9.764367750481243

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.189396106156057

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164292199

> <JCHEM_PKA_STRONGEST_BASIC>
0.025242039687316864

> <JCHEM_POLAR_SURFACE_AREA>
192.08

> <JCHEM_REFRACTIVITY>
235.78680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C22 sulfatide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028938

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

$$$$