Mrv0541 02231219392D
34 35 0 0 1 0 999 V2000
22.6791 -17.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6791 -18.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1080 -19.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5370 -18.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5370 -16.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1080 -17.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2515 -17.5632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3935 -15.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5192 -9.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9317 -10.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6791 -14.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2500 -12.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3921 -12.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1067 -10.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3935 -17.5632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.3935 -18.3882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1080 -18.8007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.8225 -18.3882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.8225 -17.5632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3921 -9.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6776 -10.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6776 -10.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5370 -17.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6791 -16.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9646 -15.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5356 -12.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9646 -15.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5356 -13.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2500 -14.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2500 -13.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8211 -12.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8211 -11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3921 -11.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1067 -10.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15 1 1 6 0 0 0
1 24 1 0 0 0 0
16 2 1 1 0 0 0
17 3 1 6 0 0 0
18 4 1 1 0 0 0
5 23 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 23 2 0 0 0 0
8 24 2 0 0 0 0
9 14 1 0 0 0 0
10 14 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 33 1 0 0 0 0
14 20 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 23 1 6 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 33 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 31 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
31 32 2 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
M END
> <DATABASE_ID>
FDB023112
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1[C@@H](O)[C@@H](O[C@H](C(O)=O)[C@H]1O)OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1
> <INCHI_KEY>
MTGFYEHKPMOVNE-NEFMKCFNSA-N
> <FORMULA>
C26H36O8
> <MOLECULAR_WEIGHT>
476.5592
> <EXACT_MASS>
476.241018128
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
51.85115996977926
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.2999074889999997
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.212250468844253
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.389209916695899
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869063371000665
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
130.0894
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
glucuronide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023112
> <GENERIC_NAME>
Retinoyl beta-glucuronide
$$$$