Mrv1652309042000192D          

 31 31  0  0  0  0            999 V2000
 9992.9586 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6732 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3882 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1028 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8175 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5342 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2491 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9638 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6784 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3941 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1076 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8231 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5365 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2520 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9675 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6809 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3964 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1120 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8254 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5409 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2543 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5409 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6809 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8231 9999.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2491 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3882 9997.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2439 9999.1697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.4125 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.8282 9999.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.2548 9998.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.6423 9999.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 27  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022476

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1

> <INCHI_KEY>
QYIMSPSDBYKPPY-RSKUXYSASA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.01860427813887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
9.443276314333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2224203123390325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
143.45530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
squalene 2,3-oxide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022476

> <GENERIC_NAME>
(S)-2,3-Epoxysqualene

$$$$