Mrv0541 05061308452D
33 36 0 0 0 0 999 V2000
-0.5788 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3497 0.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6532 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7115 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9182 2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4330 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1401 1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3570 1.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 -0.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5056 0.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2727 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 1.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2346 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8090 -0.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 0.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5497 0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4102 0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1874 2.0658 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 2.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6676 -1.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1502 -0.6669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0800 1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3099 0.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 1 1 0 0 0 0
12 7 2 0 0 0 0
12 9 1 0 0 0 0
13 6 2 0 0 0 0
14 6 1 0 0 0 0
15 8 1 0 0 0 0
16 11 2 0 0 0 0
16 13 1 0 0 0 0
17 11 1 0 0 0 0
17 14 2 0 0 0 0
19 18 1 0 0 0 0
20 16 1 0 0 0 0
21 2 1 0 0 0 0
21 3 1 0 0 0 0
21 10 1 0 0 0 0
21 19 1 0 0 0 0
22 4 1 0 0 0 0
22 8 1 0 0 0 0
22 18 1 0 0 0 0
23 7 1 0 0 0 0
23 10 1 0 0 0 0
23 18 1 0 0 0 0
24 12 1 0 0 0 0
24 15 1 0 0 0 0
24 22 1 0 0 0 0
25 17 1 0 0 0 0
26 9 2 0 0 0 0
27 13 1 0 0 0 0
28 19 1 0 0 0 0
29 20 2 0 0 0 0
30 23 1 0 0 0 0
31 24 1 0 0 0 0
32 5 1 0 0 0 0
32 14 1 0 0 0 0
33 15 1 0 0 0 0
33 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014646
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(Cl)C(C)=C(C(=O)OC2CC3(C)C4C(O)C(C)(C)CC4(O)C=C(C=O)C23O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3
> <INCHI_KEY>
RCBZBPPFXBBNCD-UHFFFAOYSA-N
> <FORMULA>
C24H29ClO8
> <MOLECULAR_WEIGHT>
480.935
> <EXACT_MASS>
480.155095611
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
48.64544378679344
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
> <ALOGPS_LOGP>
2.22
> <JCHEM_LOGP>
2.586867573000001
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.740325020546361
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.325355129167143
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0722485964669746
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
120.20169999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-formyl-2a,4a,7-trihydroxy-6,6,7b-trimethyl-1H,2H,5H,7H,7aH-cyclobuta[e]inden-2-yl 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014646
> <GENERIC_NAME>
Melledonal C
$$$$