Mrv0541 02241212322D          

 31 34  0  0  0  0            999 V2000
   -2.3977   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122   -2.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3977   -3.1605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6833   -2.7480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6833   -1.9230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9688   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -3.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -0.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4601   -0.6855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4601   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8267   -3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746    0.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6035    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    0.9645    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0325    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   -3.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -3.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180    1.7895    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
  3  4  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  4 29  1  6  0  0  0
  5 30  1  6  0  0  0
 13 22  1  1  0  0  0
 24 31  1  4  0  0  0
M  END
> <DATABASE_ID>
FDB004616

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC=C3C4CC[C@H]([C@H](C)CCC(C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18-21,23-27,30H,8-9,11-17H2,1-7H3/t19?,20-,21+,23-,24+,25?,26?,27+,28-,29+/m1/s1

> <INCHI_KEY>
AOQRDALGACAKHI-FNWVONLGSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05388848967665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.12

> <JCHEM_LOGP>
7.764880953333335

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.6367

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004616

> <GENERIC_NAME>
24-Methyllophenol

$$$$