Mrv1652309042000322D          

 32 35  0  0  1  0            999 V2000
    5.8023  -20.2425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0774  -20.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058  -19.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2478  -20.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604  -20.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957  -21.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264  -18.9936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0739  -18.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769  -18.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514  -19.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503  -20.6711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3533  -19.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674  -21.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300  -18.1803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6503  -21.4957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9325  -20.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001  -19.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364  -17.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523  -17.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325  -21.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295  -20.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437  -18.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295  -21.4957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6501  -17.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231  -21.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531  -18.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561  -17.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495  -19.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023  -21.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404  -18.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300  -17.3629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433  -22.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  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  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 15  1  0  0  0  0
 21 23  1  0  0  0  0
  1 29  1  6  0  0  0
  7 30  1  6  0  0  0
 14 31  1  1  0  0  0
 15 32  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB031258

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1

> <INCHI_KEY>
CGSJXLIKVBJVRY-XTGBIJOFSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.72357973109007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
6.51

> <JCHEM_LOGP>
6.663651724666668

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36138574683793

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3285298743330891

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
121.19989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB031258

> <GENERIC_NAME>
zymosterol

$$$$