Mrv1652304202019482D          

 41 42  0  0  0  0            999 V2000
    4.2065   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -8.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -7.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -7.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -8.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631   -8.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -6.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -4.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644   -5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934   -5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934   -4.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223   -5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6368   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6368   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -7.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7802   -7.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4946   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2091   -7.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9236   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6380   -7.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2091   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0670   -7.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7815   -6.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9401   -5.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7815   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0670   -5.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5276   -5.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0670   -7.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  2  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002890

> <DATABASE_NAME>
bmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC=CC1(C)C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

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

> <INCHI_KEY>
HBHHQQIZEXNSHZ-KYFZIPCGSA-N

> <FORMULA>
C40H54O

> <MOLECULAR_WEIGHT>
550.8562

> <EXACT_MASS>
550.41746635

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.05222916185575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.96

> <JCHEM_LOGP>
9.419098740999999

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
194.66450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9Z,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-2,4-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002890

> <GENERIC_NAME>
3-cis-Hydroxy-b,e-Caroten-3'-one

> <SYNONYMS>
cis-3-hydroxy-b,e-Caroten-3'-one

$$$$