Mrv0541 05061305262D
31 35 0 0 0 0 999 V2000
8.0438 3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 0.0982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
17 16 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
20 3 1 0 0 0 0
20 8 2 0 0 0 0
20 19 1 0 0 0 0
21 4 1 0 0 0 0
21 9 1 0 0 0 0
22 5 1 0 0 0 0
23 12 1 0 0 0 0
23 21 1 0 0 0 0
24 10 1 0 0 0 0
24 22 1 0 0 0 0
25 13 1 0 0 0 0
25 22 1 0 0 0 0
26 11 1 0 0 0 0
27 6 1 0 0 0 0
27 16 1 0 0 0 0
27 23 1 0 0 0 0
28 7 1 0 0 0 0
28 14 1 0 0 0 0
28 26 1 0 0 0 0
28 27 1 0 0 0 0
29 15 1 0 0 0 0
29 18 1 0 0 0 0
29 24 1 0 0 0 0
30 17 1 0 0 0 0
30 18 1 0 0 0 0
30 26 1 0 0 0 0
30 29 1 0 0 0 0
31 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002588
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h8,19,21-26,31H,9-18H2,1-7H3/b20-8+
> <INCHI_KEY>
PAIRQWYDVRILJI-DNTJNYDQSA-N
> <FORMULA>
C30H50O
> <MOLECULAR_WEIGHT>
426.7174
> <EXACT_MASS>
426.386166222
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
54.93690242431934
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <ALOGPS_LOGP>
6.71
> <JCHEM_LOGP>
7.456680625666666
> <ALOGPS_LOGS>
-7.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.892582276698388
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0961845121721243
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
132.18369999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.80e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB002588
> <GENERIC_NAME>
(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol
$$$$