Mrv0541 02241203482D          

 30 33  0  0  1  0            999 V2000
   19.2581   -6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1962   -7.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811   -5.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381   -6.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5502   -7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0922   -6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8991   -6.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5401   -6.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9791   -9.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632   -7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4782   -8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647   -9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647   -7.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1212   -8.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9791   -6.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357   -8.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4512   -7.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7332   -6.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9791   -8.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4782   -7.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6936   -8.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647   -8.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5502   -9.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1212   -9.3754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8357  -10.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6936   -7.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5502   -8.5504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8357   -9.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4067   -9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1212  -11.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
 26  4  1  1  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 12  1  0  0  0  0
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 21 26  1  0  0  0  0
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 24 29  1  1  0  0  0
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 28 25  1  6  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028826

> <DATABASE_NAME>
foodb

> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19?,21-,22?,23?,24?,26-,27+,28-/m0/s1

> <INCHI_KEY>
ORZKEIGPXNMCHC-GYISYUOESA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.07203124212104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6R,15R)-6-(hydroxymethyl)-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.633502661333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.59369511512546

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.750839275122246

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6325899108555157

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.50139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6R,15R)-6-(hydroxymethyl)-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028826

> <GENERIC_NAME>
4alpha-Hydroxymethyl-5alpha-cholesta-8,24-dien-3beta-ol

$$$$