Mrv0541 05061307042D
30 32 0 0 0 0 999 V2000
-1.1190 2.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1471 3.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6392 2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5117 -0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1237 0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9682 2.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3306 2.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5189 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1517 1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 2.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 0.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4837 0.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8768 0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2162 -0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 2.9460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5448 2.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 3.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9049 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5741 -0.8553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6953 0.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 1.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3912 -0.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
9 6 2 0 0 0 0
10 3 1 0 0 0 0
10 7 2 0 0 0 0
11 4 1 0 0 0 0
12 8 1 0 0 0 0
13 7 1 0 0 0 0
13 12 2 0 0 0 0
14 6 1 0 0 0 0
15 10 1 0 0 0 0
16 11 2 0 0 0 0
16 14 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
19 15 2 0 0 0 0
20 16 1 0 0 0 0
20 17 2 0 0 0 0
21 17 1 0 0 0 0
21 18 2 0 0 0 0
22 15 1 0 0 0 0
23 8 2 0 0 0 0
24 13 1 0 0 0 0
25 14 2 0 0 0 0
26 17 1 0 0 0 0
27 22 2 0 0 0 0
28 5 1 0 0 0 0
28 20 1 0 0 0 0
29 18 1 0 0 0 0
29 19 1 0 0 0 0
30 21 1 0 0 0 0
30 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011369
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C2=C(OC3=C(C(C)=CC(O)=C3C=O)C(=O)O2)C(C)=C1C(=O)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3
> <INCHI_KEY>
RPSLZGPKLQLZGH-UHFFFAOYSA-N
> <FORMULA>
C22H20O8
> <MOLECULAR_WEIGHT>
412.3894
> <EXACT_MASS>
412.115817616
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
41.227252879327466
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7,14-dihydroxy-6-methoxy-4,12-dimethyl-5-(3-methylbut-2-enoyl)-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-15-carbaldehyde
> <ALOGPS_LOGP>
3.28
> <JCHEM_LOGP>
5.180202602
> <ALOGPS_LOGS>
-4.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.06241378308054
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.25798780027233
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9232130910389467
> <JCHEM_POLAR_SURFACE_AREA>
119.36
> <JCHEM_REFRACTIVITY>
110.14109999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
mollicellin C
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011369
> <GENERIC_NAME>
Mollicellin C
$$$$