Antheraxanthin
  Mrv2104 06072104222D          

 43 45  0  0  0  0            999 V2000
    6.9713    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    1.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6841    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2568    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6738    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0997   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3936    1.5570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1030    1.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2555    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700   -0.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4602    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8892    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6036    0.2775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5901   -0.5673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8804   -0.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3099    0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2996   -0.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704   -0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406    1.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9132    1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0245   -0.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7340   -0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
 11 13  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  1  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
  7 11  1  0  0  0  0
 34 35  1  0  0  0  0
 39 42  1  0  0  0  0
 24 26  1  0  0  0  0
  1  4  1  0  0  0  0
  4 10  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000343

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/s2

> <INCHI_KEY>
OFNSUWBAQRCHAV-YROYAVGENA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.885

> <EXACT_MASS>
584.422945663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.063414420360527e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
74.09181486088492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
8.37

> <JCHEM_LOGP>
7.804052578333334

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106129

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089506579901021

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
193.63890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antheraxanthin

> <JCHEM_VEBER_RULE>
0

$$$$