Mrv1652309042000372D          

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   -7.8604   -1.0291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1461   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4306   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1461    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5787   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1453   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4466   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  7  1  0  0  0  0
  6 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
CDB005215

> <DATABASE_NAME>
CDB

> <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[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/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/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

> <INCHI_KEY>
DMASLKHVQRHNES-FKKUPVFPSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.71443902051081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-3,5,5-trimethyl-4-[(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-3-en-1-ol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
9.737362572999999

> <ALOGPS_LOGS>
-6.04

> <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>
193.2813000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cryptoxanthin

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005215

> <GENERIC_NAME>
β-Cryptoxanthin

$$$$