Mrv0541 02241215552D          

 40 43  0  0  0  0            999 V2000
   -0.6648   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1799   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370   -0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370   -2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    2.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    2.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    0.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    1.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3234    2.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB013515

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+

> <INCHI_KEY>
IXQKXEUSCPEQRD-OUKQBFOZSA-N

> <FORMULA>
C32H46O8

> <MOLECULAR_WEIGHT>
558.7028

> <EXACT_MASS>
558.319268448

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.68951202552002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.1330849993333327

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.490311222689868

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802778313685344

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883865598695122

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
151.0433

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitacin B

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013515

> <GENERIC_NAME>
Cucurbitacin B

$$$$