Mrv1533007131513272D          

 41 46  0  0  1  0            999 V2000
   -0.5621   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -5.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -5.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -5.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2923   -5.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9395   -5.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687   -5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5890   -5.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6801   -3.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -3.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -3.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -3.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -4.7169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4669   -5.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1334   -4.5352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2093   -3.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6626   -4.6790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3857   -4.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8565   -3.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4032   -3.2046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0661   -3.8365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1998   -4.6506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4862   -4.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0154   -4.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8802   -4.4494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9570   -4.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735   -2.4673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -3.8113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -3.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -4.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1372   -5.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037   -3.7980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -3.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   -3.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -4.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -4.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2268   -3.1566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323   -3.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -4.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 15  1  1  1  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  6  0  0  0
 17  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  3  1  1  0  0  0
 25  8  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26  4  1  1  0  0  0
 26  9  1  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 10  1  0  0  0  0
 27 16  1  0  0  0  0
 17 28  1  1  0  0  0
 22 29  1  6  0  0  0
 30 14  1  0  0  0  0
 30 27  1  0  0  0  0
 31 23  1  0  0  0  0
 27 31  1  1  0  0  0
 15 32  1  6  0  0  0
 16 33  1  1  0  0  0
 17 34  1  6  0  0  0
 18 35  1  1  0  0  0
 19 36  1  6  0  0  0
 20 37  1  6  0  0  0
 21 38  1  6  0  0  0
 22 39  1  1  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB003600

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])C[C@]([H])(O)[C@@]5([H])C[C@@]([H])(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@]([H])(C)[C@@]1(CC[C@@]([H])(C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1

> <INCHI_KEY>
PZNPHSFXILSZTM-JUGSJECZSA-N

> <FORMULA>
C27H44O4

> <MOLECULAR_WEIGHT>
432.645

> <EXACT_MASS>
432.323959897

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20121334065213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
4.024120138333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.42013912052768

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.751587014563686

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909839223091847

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
121.0084

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',19'-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003600

> <GENERIC_NAME>
F-Chlorogenin

$$$$