Mrv0541 05061307522D
35 39 0 0 0 0 999 V2000
5.4587 3.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5193 3.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2324 -1.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8439 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 -0.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 1.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2745 2.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2745 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7034 1.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2745 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9877 -0.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9890 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7035 2.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7035 1.8313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9890 3.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7022 -1.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 0.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9890 1.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4179 1.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7035 0.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4179 3.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5240 1.9176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
17 8 2 0 0 0 0
18 14 1 0 0 0 0
18 17 1 0 0 0 0
19 10 1 0 0 0 0
20 9 1 0 0 0 0
21 11 1 0 0 0 0
22 15 1 0 0 0 0
24 23 1 0 0 0 0
25 1 1 0 0 0 0
25 2 1 0 0 0 0
25 14 1 0 0 0 0
25 23 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 19 1 0 0 0 0
26 21 1 0 0 0 0
27 5 1 0 0 0 0
27 12 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
28 6 1 0 0 0 0
28 13 1 0 0 0 0
28 20 1 0 0 0 0
29 7 1 0 0 0 0
29 15 1 0 0 0 0
29 17 1 0 0 0 0
29 28 1 0 0 0 0
30 16 1 0 0 0 0
30 18 1 0 0 0 0
30 22 1 0 0 0 0
30 24 1 0 0 0 0
31 16 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 23 1 0 0 0 0
35 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013026
> <DATABASE_NAME>
foodb
> <SMILES>
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3
> <INCHI_KEY>
AYDKOFQQBHRXEW-UHFFFAOYSA-N
> <FORMULA>
C30H50O5
> <MOLECULAR_WEIGHT>
490.715
> <EXACT_MASS>
490.36582471
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
57.63231079685188
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-3,4,5,10-tetrol
> <ALOGPS_LOGP>
3.77
> <JCHEM_LOGP>
2.7417513966666665
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.301175295137991
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.316977398747767
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218782716175
> <JCHEM_POLAR_SURFACE_AREA>
101.15
> <JCHEM_REFRACTIVITY>
137.92049999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.16e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-3,4,5,10-tetrol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013026
> <GENERIC_NAME>
Barringtogenol C
$$$$