Mrv1533005141512242D          

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M  END
> <DATABASE_ID>
CHEM041806

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,22,36-37,40-44,47-49H,3-5,7,9-11,13,15-16,20-21,23-35H2,1-2H3

> <INCHI_KEY>
ULEDCQDCQAHGFD-UHFFFAOYSA-N

> <FORMULA>
C43H74O10

> <MOLECULAR_WEIGHT>
751.055

> <EXACT_MASS>
750.528198583

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
91.4435949619866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <ALOGPS_LOGP>
7.52

> <JCHEM_LOGP>
9.67370883966667

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
213.78060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadeca-7,10,13-trienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-18:1-2-16:3-monogalactosyldiacylglycerol

$$$$