Mrv1533005141512272D          

 66 67  0  0  0  0            999 V2000
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   -9.6387   -3.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8024   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2136   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9558    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8176    3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    3.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    3.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720    1.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211   -0.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    0.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0789    0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    0.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9221   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    0.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0962    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0161    2.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7687    2.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8523    3.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6049    3.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6885    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 64 65  1  0  0  0  0
 18 66  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041817

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C51H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11-14,17-20,39-41,44-52,55-60H,3-10,15-16,21-38H2,1-2H3

> <INCHI_KEY>
MUUBILNSVLPLLL-UHFFFAOYSA-N

> <FORMULA>
C51H88O15

> <MOLECULAR_WEIGHT>
941.25

> <EXACT_MASS>
940.612322134

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
110.55163177549605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
8.792010524

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.432924895860126

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910700359940154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
255.3959000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(octadeca-9,12-dienoyloxy)-3-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-18:2-2-18:2-digalactosyldiacylglycerol

$$$$