Mrv0541 02251207322D          

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M  END
> <DATABASE_ID>
FDB028939

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](CO[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)C(OS(O)(=O)=O)C1O)(NC(=O)CCCCCCCC=CCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC

> <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)/t35-,36+,37+,39-,40?,41?,42+/m0/s1

> <INCHI_KEY>
NXJDPFSYOMFVES-BLDOTYRCSA-N

> <FORMULA>
C42H79NO11S

> <MOLECULAR_WEIGHT>
806.142

> <EXACT_MASS>
805.537383065

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
95.76307851866859

> <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)-3-hydroxy-2-(octadec-9-enamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
7.624171461725438

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.19026937368678

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8538312164317734

> <JCHEM_PKA_STRONGEST_BASIC>
0.02524203949858994

> <JCHEM_POLAR_SURFACE_AREA>
192.07999999999998

> <JCHEM_REFRACTIVITY>
218.49940000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R)-3-hydroxy-2-(octadec-9-enamido)octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028939

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

$$$$