Mrv0541 05061311252D
24 26 0 0 0 0 999 V2000
1.0751 -0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4244 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6957 0.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 -3.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4342 -1.8638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0329 -0.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7718 -0.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9322 -1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -0.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 -1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 -0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 -1.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 -2.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1652 -1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2680 0.9915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 -2.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3930 -2.2705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 -0.9017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -2.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 1 1 0 0 0 0
8 5 2 0 0 0 0
9 2 1 0 0 0 0
9 7 1 0 0 0 0
10 3 1 0 0 0 0
11 9 1 0 0 0 0
12 8 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 4 1 0 0 0 0
17 6 1 0 0 0 0
17 11 1 0 0 0 0
17 14 1 0 0 0 0
17 16 1 0 0 0 0
18 10 2 0 0 0 0
19 12 2 0 0 0 0
20 15 2 0 0 0 0
21 16 1 0 0 0 0
22 7 1 0 0 0 0
22 15 1 0 0 0 0
23 10 1 0 0 0 0
23 14 1 0 0 0 0
24 13 1 0 0 0 0
24 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019476
> <DATABASE_NAME>
foodb
> <SMILES>
CC1COC(=O)C2OC(C)(O)C3(CC=C(C)C(=O)C3OC(C)=O)C12
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O7/c1-8-5-6-17(14(12(8)19)23-10(3)18)11-9(2)7-22-15(20)13(11)24-16(17,4)21/h5,9,11,13-14,21H,6-7H2,1-4H3
> <INCHI_KEY>
RFOIMKJJHPMORA-UHFFFAOYSA-N
> <FORMULA>
C17H22O7
> <MOLECULAR_WEIGHT>
338.3524
> <EXACT_MASS>
338.136553058
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
33.103068343074895
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-2',3'a,4',5',7',7'a-hexahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate
> <ALOGPS_LOGP>
0.44
> <JCHEM_LOGP>
1.059509079333333
> <ALOGPS_LOGS>
-1.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.532080477509126
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.722638797709832
> <JCHEM_PKA_STRONGEST_BASIC>
-4.23040649664743
> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001
> <JCHEM_REFRACTIVITY>
81.86779999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxy-2',4,4'-trimethyl-5,7'-dioxo-3'a,4',5',7'a-tetrahydrospiro[cyclohexane-1,3'-furo[2,3-c]pyra]-3-en-6-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019476
> <GENERIC_NAME>
O-Acetylcyclocalopin A
$$$$