Echinenone
  Mrv2104 06072104222D          

 41 42  0  0  0  0            999 V2000
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    1.2898    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1477    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000357

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

> <INCHI_KEY>
QXNWZXMBUKUYMD-QQGJMDNJSA-N

> <FORMULA>
C40H54O

> <MOLECULAR_WEIGHT>
550.871

> <EXACT_MASS>
550.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7358470567954838e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
71.92599472249839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
10.456797738666666

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.751393805702507

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
192.3050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
echinenone

> <JCHEM_VEBER_RULE>
1

$$$$