Mrv1533005141512282D          

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    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM041821

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-43(50)42(49)44(56-51)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39,42-46,49-51H,3-5,7,9-10,15-16,21-37H2,1-2H3

> <INCHI_KEY>
ZOXXEOPHAYLXLA-UHFFFAOYSA-N

> <FORMULA>
C45H76O11

> <MOLECULAR_WEIGHT>
793.092

> <EXACT_MASS>
792.538763267

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
93.89765914766248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
10.650259890333333

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.480565614027693

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.597783831426256

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983924308483477

> <JCHEM_POLAR_SURFACE_AREA>
161.21

> <JCHEM_REFRACTIVITY>
225.44940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[5-hydroperoxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

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

$$$$