Mrv0541 05061312282D          

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   13.4796    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034338

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(C=C)C#CC#CCC1OC1CCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+

> <INCHI_KEY>
BFPKTKVUPNVZLI-XUPYMNJSSA-N

> <FORMULA>
C35H52O3

> <MOLECULAR_WEIGHT>
520.7856

> <EXACT_MASS>
520.39164553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.67000609298577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
8.62

> <JCHEM_LOGP>
11.294356314666667

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.651587302701596

> <JCHEM_PKA_STRONGEST_BASIC>
-4.208949611908564

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
164.7392

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(hept-6-en-1-yl)oxiran-2-yl]oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginsenoyne A linoleate

> <CAS>
155551-20-5

$$$$