Mrv2104 06252113572D          

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M  END
> <DATABASE_ID>
PHUB002051

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1C=C2OC(=O)C=C2C2CC[C@@]34CC(CCC3C12)[C@@](O)(COCCCC\C=C\C\C=C/CCCCCCCCC=O)C4

> <INCHI_IDENTIFIER>
InChI=1S/C37H54O6/c38-21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-22-42-27-37(41)26-36-20-19-29-30-23-34(40)43-33(30)24-32(39)35(29)31(36)18-17-28(37)25-36/h2,4,8,10,21,23-24,28-29,31-32,35,39,41H,1,3,5-7,9,11-20,22,25-27H2/b4-2-,10-8+/t28?,29?,31?,32-,35?,36+,37+/m1/s1

> <INCHI_KEY>
MHYIYOMRMZPBFV-YVNQMPKCSA-N

> <FORMULA>
C37H54O6

> <MOLECULAR_WEIGHT>
594.833

> <EXACT_MASS>
594.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0016700686725228918

> <JCHEM_AVERAGE_POLARIZABILITY>
70.93625001120715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z,13E)-18-{[(1S,11S,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}octadeca-10,13-dienal

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
6.250230058333335

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.508661634940227

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.687875111276721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.052610385407702

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
174.2048

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z,13E)-18-{[(1S,11S,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}octadeca-10,13-dienal

> <JCHEM_VEBER_RULE>
0

$$$$