Mrv0541 02241221482D
42 45 0 0 0 0 999 V2000
13.6125 -13.9071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8980 -14.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8980 -15.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 -15.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -15.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -14.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 -13.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 -15.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5405 -14.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7559 -14.3196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7559 -15.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5405 -15.3996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0254 -14.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 -13.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3270 -13.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1684 -15.8591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1684 -13.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8504 -14.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7955 -16.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 -16.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8112 -17.7136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9862 -17.7136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5737 -18.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9862 -19.1426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8112 -19.1426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2237 -18.4281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.2237 -16.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0487 -18.4281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2237 -19.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5737 -19.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0414 -16.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3987 -16.9991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9862 -21.3965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3188 -21.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5737 -22.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3987 -22.6660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6536 -21.8814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9862 -20.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4383 -21.6265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8836 -23.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7041 -23.2472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9862 -23.3805 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
3 4 2 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
7 6 2 0 0 0 0
5 8 1 0 0 0 0
8 11 1 0 0 0 0
7 10 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
1 14 1 6 0 0 0
6 15 1 0 0 0 0
8 31 1 1 0 0 0
11 16 1 1 0 0 0
10 17 1 6 0 0 0
13 18 2 0 0 0 0
12 19 1 1 0 0 0
4 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 6 0 0 0
26 28 1 1 0 0 0
25 29 1 6 0 0 0
24 30 1 1 0 0 0
30 38 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 6 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 1 0 0 0
37 39 1 6 0 0 0
36 40 1 0 0 0 0
40 41 1 0 0 0 0
36 42 1 6 0 0 0
M END
> <DATABASE_ID>
FDB001804
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]12OC(=O)[C@@H](C)[C@]1([H])[C@H](C\C(C)=C/C[C@H](O)C(C)=C2)O[C@]1([H])O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H40O13/c1-11-4-5-14(28)12(2)7-16-18(13(3)23(33)37-16)15(6-11)38-24-21(31)20(30)19(29)17(39-24)8-35-25-22(32)26(34,9-27)10-36-25/h4,7,13-22,24-25,27-32,34H,5-6,8-10H2,1-3H3/b11-4-,12-7-/t13-,14-,15-,16+,17+,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1
> <INCHI_KEY>
NFLQLYZLVYTURD-YSEMMFJCSA-N
> <FORMULA>
C26H40O13
> <MOLECULAR_WEIGHT>
560.588
> <EXACT_MASS>
560.246891366
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
56.278359692334114
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,3aR,4S,9S,11aR)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
> <ALOGPS_LOGP>
-0.96
> <JCHEM_LOGP>
-1.9487956303333327
> <ALOGPS_LOGS>
-2.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.316320762274898
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.704402590705204
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9934791387535364
> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998
> <JCHEM_REFRACTIVITY>
132.31269999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,9S,11aR)-4-{[(2R,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-hydroxy-3,6,10-trimethyl-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001804
> <GENERIC_NAME>
Cichorioside L
$$$$