Mrv2104 06072104352D          

 42 46  0  0  1  0            999 V2000
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   18.6341  -18.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3654  -14.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3486  -19.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3392  -17.2875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6385  -16.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128  -17.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0322  -17.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3780  -18.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0836  -15.8191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2052  -18.4507    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5009  -17.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5002  -16.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0348  -16.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2718  -15.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9760  -16.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9196  -18.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8942  -15.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3625  -15.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7388  -15.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8295  -14.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -14.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9142  -15.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6834  -14.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3486  -18.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0631  -18.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7775  -18.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4920  -18.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2065  -18.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9209  -18.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6354  -18.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3499  -18.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0644  -18.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7788  -18.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7788  -17.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4933  -17.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2078  -17.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9222  -17.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6367  -17.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3512  -17.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0657  -17.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7801  -17.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  9 11  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002034

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h10-11,22-24,26,30,32,34,40H,3-9,12-21,25,27-29H2,1-2H3/b11-10-/t30?,32?,34?,36-,37-,38+/m0/s1

> <INCHI_KEY>
MDXDAWWJXQHCAA-AVLAEDCVSA-N

> <FORMULA>
C38H58O4

> <MOLECULAR_WEIGHT>
578.878

> <EXACT_MASS>
578.433510348

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.767332540837176e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04790515536072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.35

> <JCHEM_LOGP>
10.001983163333332

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752198991897757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.792598844970369

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
173.4227

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$