Mrv0541 05061305452D          

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M  END
> <DATABASE_ID>
CHEM025127

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC\C=C\CCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCC\C=C\CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H74O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,34-35,38-41,44-46H,3-14,19-33H2,1-2H3,(H,47,48,49)/b17-15+,18-16+

> <INCHI_KEY>
JAJQHMCAOZKADN-YTEMWHBBSA-N

> <FORMULA>
C41H74O12S

> <MOLECULAR_WEIGHT>
791.084

> <EXACT_MASS>
790.490098522

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
92.70228691034318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{2,3-bis[(8E)-hexadec-8-enoyloxy]propoxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonic acid

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
9.218807540333332

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.220718690426109

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2174811752618373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.63738687072283

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
210.7394000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{2,3-bis[(8E)-hexadec-8-enoyloxy]propoxy}-3,4,5-trihydroxyoxan-2-yl)methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,2-Di-O-(8-hexadecenoyl)-3-O-(6-sulfoquinovopyranosyl)glycerol

$$$$