Mrv2104 08242108552D          

 44 48  0  0  1  0            999 V2000
    9.2593   -6.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885   -7.0220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022   -6.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0787   -7.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8906   -7.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -8.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -5.4982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6843   -6.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8806   -5.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1985   -5.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106   -5.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1189   -6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3116   -5.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -6.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7379   -7.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5557   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047   -5.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -4.6586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0726   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871   -4.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -3.9913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2261   -4.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525   -3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8198   -4.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3546   -4.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7170   -4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016   -5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0726   -5.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3582   -7.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6437   -7.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2161   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9305   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6450   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3595   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0739   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7884   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5029   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2174   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9318   -4.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6463   -5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3608   -4.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  1  0  0  0
  7 16  1  6  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 18 22  1  6  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  1  1  0  0  0
 11 26  1  6  0  0  0
 26 27  1  6  0  0  0
 24 27  1  0  0  0  0
 27 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002053

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C=C1OC(=O)C=C21)[C@@](O)(COC(\C=C/CCCC)\C=C\CCCCCCCC=O)C4

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O6/c1-2-3-4-11-14-27(15-12-9-7-5-6-8-10-13-20-37)41-25-36(40)24-35-19-18-28-29-21-33(39)42-32(29)22-31(38)34(28)30(35)17-16-26(36)23-35/h11-12,14-15,20-22,26-28,30-31,34,38,40H,2-10,13,16-19,23-25H2,1H3/b14-11-,15-12+/t26?,27?,28-,30?,31-,34-,35+,36+/m1/s1

> <INCHI_KEY>
SHMMQCCBOUQFCJ-ARZQGUFSSA-N

> <FORMULA>
C36H52O6

> <MOLECULAR_WEIGHT>
580.806

> <EXACT_MASS>
580.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4398070722712465e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
69.38094963333779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9E,12Z)-11-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}heptadeca-9,12-dienal

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
6.167436403000002

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.508227063894067

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.685960745277374

> <JCHEM_PKA_STRONGEST_BASIC>
-3.052610385407715

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
169.03660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E,12Z)-11-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}heptadeca-9,12-dienal

> <JCHEM_VEBER_RULE>
0

$$$$