Mrv1533007131513382D
40 45 0 0 1 0 999 V2000
-0.5470 1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4220 1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3090 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 0.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2747 -2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 -1.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0564 -1.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6756 1.4601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 -1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 -0.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7824 -1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 -0.1616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0496 0.9227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4540 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4779 -0.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1628 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9574 -1.4184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6581 0.8806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5058 1.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2314 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5370 -0.7085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6063 0.3758 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2019 0.1119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3846 0.1023 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0800 1.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1432 -2.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 -2.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1318 2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 2.1921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0472 -0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -1.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 0.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 0.2546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 0.6493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8133 1.7132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -0.6011 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3619 -0.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 1.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
13 6 1 0 0 0 0
13 11 2 0 0 0 0
14 5 1 0 0 0 0
15 9 1 0 0 0 0
16 9 1 0 0 0 0
17 10 1 0 0 0 0
18 10 1 0 0 0 0
19 13 1 0 0 0 0
20 21 1 1 0 0 0
22 1 1 0 0 0 0
22 2 1 0 0 0 0
22 15 1 0 0 0 0
23 3 1 1 0 0 0
23 7 1 0 0 0 0
23 19 1 6 0 0 0
24 4 1 6 0 0 0
24 14 1 0 0 0 0
24 16 1 0 0 0 0
25 12 1 6 0 0 0
25 14 1 0 0 0 0
25 15 1 0 0 0 0
25 17 1 0 0 0 0
26 20 1 0 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
27 16 2 0 0 0 0
28 18 2 0 0 0 0
19 29 1 1 0 0 0
30 21 2 0 0 0 0
31 21 1 0 0 0 0
32 8 1 0 0 0 0
32 11 1 0 0 0 0
33 12 1 0 0 0 0
33 18 1 0 0 0 0
34 17 1 0 0 0 0
34 22 1 0 0 0 0
35 20 1 0 0 0 0
26 35 1 6 0 0 0
14 36 1 1 0 0 0
15 37 1 1 0 0 0
17 38 1 1 0 0 0
19 39 1 1 0 0 0
20 40 1 6 0 0 0
M END
> <DATABASE_ID>
FDB005048
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(C1=COC=C1)[C@]1(C)CC[C@]2([H])[C@@]34COC(=O)C[C@]3([H])OC(C)(C)[C@]4([H])CC(=O)[C@@]2(C)[C@]11O[C@]1([H])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
> <INCHI_KEY>
JQTDUZWQZNXSOU-MSGMIQHVSA-N
> <FORMULA>
C26H32O9
> <MOLECULAR_WEIGHT>
488.533
> <EXACT_MASS>
488.20463261
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
49.20739939871713
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2R,2'R,3S,5'S,7'R,10'R,13'S)-5'-[(R)-(furan-3-yl)(hydroxy)methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadecane]-3-carboxylic acid
> <ALOGPS_LOGP>
2.37
> <JCHEM_LOGP>
1.7927200163333317
> <ALOGPS_LOGS>
-3.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.526393560539603
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068636159846929
> <JCHEM_PKA_STRONGEST_BASIC>
-2.852280417081419
> <JCHEM_POLAR_SURFACE_AREA>
135.8
> <JCHEM_REFRACTIVITY>
118.21139999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
limonoate A-ring-lactone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005048
> <GENERIC_NAME>
Limonoate a-ring-lactone
$$$$