Mrv0541 02241221572D
30 33 0 0 0 0 999 V2000
-3.2476 -1.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6060 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8040 -1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1625 -0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0021 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0823 1.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 1.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 -1.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5634 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8892 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2902 1.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5634 -2.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2902 -0.4006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 0.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2852 0.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7664 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2009 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5209 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5258 1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1674 2.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 26 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 27 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 20 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 29 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021726
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(OC1=O)C1C(CO)=CC(=O)C1=C(C)CC2OC(=O)CC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3
> <INCHI_KEY>
ICJJPTZLMALYBH-UHFFFAOYSA-N
> <FORMULA>
C23H24O7
> <MOLECULAR_WEIGHT>
412.4325
> <EXACT_MASS>
412.152203122
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
41.7847519600213
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate
> <ALOGPS_LOGP>
1.86
> <JCHEM_LOGP>
1.812504084333333
> <ALOGPS_LOGS>
-3.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.27643674491664
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496351675318538
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605588287085547
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
107.91599999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.83e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021726
> <GENERIC_NAME>
11b,13-Dihydrolactucopicrin
$$$$