Fucoxanthin
  Mrv2104 06072104222D          

 49 51  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
PHUB000359

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(=[C@@]=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1

> <INCHI_KEY>
SJWWTRQNNRNTPU-XJUZQKKNSA-N

> <FORMULA>
C42H58O6

> <MOLECULAR_WEIGHT>
658.92

> <EXACT_MASS>
658.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.809055498368903e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
79.28467826983514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-3-hydroxy-4-[(1M,3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <ALOGPS_LOGP>
7.54

> <JCHEM_LOGP>
6.827701596666666

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.17645692890301

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.037805745956275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
202.75920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fucoxanthin

> <JCHEM_VEBER_RULE>
0

$$$$