Mrv0541 05061308502D
27 31 0 0 0 0 999 V2000
1.2988 1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1683 1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8885 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3156 -0.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 -1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8223 0.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 -1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6469 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -0.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5321 -0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 -0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8006 1.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1169 -0.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -1.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 -1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7500 -1.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4489 1.0235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7621 -0.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 6 1 0 0 0 0
12 11 1 0 0 0 0
13 4 1 0 0 0 0
13 8 1 0 0 0 0
14 5 1 0 0 0 0
15 9 1 0 0 0 0
15 10 1 0 0 0 0
15 14 1 0 0 0 0
16 7 1 0 0 0 0
16 13 1 0 0 0 0
17 9 1 0 0 0 0
17 13 1 0 0 0 0
18 8 1 0 0 0 0
18 14 1 0 0 0 0
19 12 1 0 0 0 0
19 16 1 0 0 0 0
20 14 1 0 0 0 0
20 17 1 0 0 0 0
20 19 1 0 0 0 0
21 12 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 17 1 0 0 0 0
25 18 1 0 0 0 0
26 20 1 0 0 0 0
27 18 1 0 0 0 0
27 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014826
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(O)C(C)CCC35O)C2(O)C14C
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O7/c1-10(2)15(22)9-17(24)13(4)8-18(25)14(15,5)20(17,26)19(27-18)12(21)11(3)6-7-16(13,19)23/h10-12,21-26H,6-9H2,1-5H3
> <INCHI_KEY>
TVHZPQAYPSOHQT-UHFFFAOYSA-N
> <FORMULA>
C20H32O7
> <MOLECULAR_WEIGHT>
384.4639
> <EXACT_MASS>
384.214803378
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
39.90868153897061
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol
> <ALOGPS_LOGP>
-0.22
> <JCHEM_LOGP>
-0.7030382963333336
> <ALOGPS_LOGS>
-1.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.11221172571741
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.318233882696607
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3022926934272263
> <JCHEM_POLAR_SURFACE_AREA>
130.61
> <JCHEM_REFRACTIVITY>
93.5075
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.01e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecane-2,6,9,11,13,14-hexol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014826
> <GENERIC_NAME>
Cinnzeylanol
$$$$