Mrv1572001071617112D
29 32 0 0 0 0 999 V2000
-3.7126 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7126 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 -2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 -1.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 -1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 -2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5710 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8582 0.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 0.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 -0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 -0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1466 0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8498 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1341 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5656 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9969 2.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 1.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4283 -2.3830 0.0000 O 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
1 29 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012531
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18-20,22-26,29H,7-8,10-17H2,1-6H3
> <INCHI_KEY>
SGNBVLSWZMBQTH-UHFFFAOYSA-N
> <FORMULA>
C28H48O
> <MOLECULAR_WEIGHT>
400.691
> <EXACT_MASS>
400.370516166
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
51.09207285104034
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol
> <ALOGPS_LOGP>
6.81
> <JCHEM_LOGP>
7.399908127000002
> <ALOGPS_LOGS>
-7.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
125.16509999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.19e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
campesterol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB012531
> <GENERIC_NAME>
Dihydrobrassicasterol
$$$$