Mrv2104 06072104352D          

 42 46  0  0  1  0            999 V2000
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   15.5069  -14.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9469  -13.7322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9358  -15.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0984  -13.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6595  -12.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5069  -15.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2213  -16.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5919  -13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5069  -13.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924  -14.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924  -16.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0779  -14.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0779  -15.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6209  -16.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8004  -16.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1139  -11.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8819  -12.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0048  -13.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7728  -13.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8957  -14.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6637  -14.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7866  -15.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5546  -15.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6775  -16.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4246  -12.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB002033

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O4/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/h7-8,10-11,22-24,26,30,32,34,40H,3-6,9,12-21,25,27-29H2,1-2H3/b8-7-,11-10-/t30?,32?,34?,36-,37-,38+/m0/s1

> <INCHI_KEY>
IXGJXUJPPPSOLY-ZZUKZXIGSA-N

> <FORMULA>
C38H56O4

> <MOLECULAR_WEIGHT>
576.862

> <EXACT_MASS>
576.417860283

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.767332540837176e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
70.77934192048545

> <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,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
9.09

> <JCHEM_LOGP>
9.640061506666665

> <ALOGPS_LOGS>
-5.69

> <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>
174.5393

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-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,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$