Mrv0541 05061312092D
32 35 0 0 0 0 999 V2000
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 -6.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7751 -4.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 -7.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -3.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 -6.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8370 -3.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -2.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 -6.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 -5.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3073 -7.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 -7.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 -3.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8989 -2.2100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 -5.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -0.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2652 -5.6915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 -4.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -2.7246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 5 1 0 0 0 0
10 5 1 0 0 0 0
10 7 2 0 0 0 0
11 3 2 0 0 0 0
11 10 1 0 0 0 0
12 4 2 0 0 0 0
12 11 1 0 0 0 0
13 8 1 0 0 0 0
14 9 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 7 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
27 18 1 0 0 0 0
28 19 1 0 0 0 0
29 6 1 0 0 0 0
29 21 1 0 0 0 0
30 8 1 0 0 0 0
30 20 1 0 0 0 0
31 9 1 0 0 0 0
31 20 1 0 0 0 0
32 14 1 0 0 0 0
32 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020642
> <DATABASE_NAME>
foodb
> <SMILES>
OC1COC(OCC2OC(OCCC3=CNC4=CC=CC=C34)C(O)C(O)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO10/c23-13-8-30-20(18(27)15(13)24)31-9-14-16(25)17(26)19(28)21(32-14)29-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,13-28H,5-6,8-9H2
> <INCHI_KEY>
ONVGARFWQRCLML-UHFFFAOYSA-N
> <FORMULA>
C21H29NO10
> <MOLECULAR_WEIGHT>
455.4557
> <EXACT_MASS>
455.179146153
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
46.00444655558474
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)ethoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.79
> <JCHEM_LOGP>
-1.3180171026666665
> <ALOGPS_LOGS>
-1.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.462133509497932
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928296108179532
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756
> <JCHEM_POLAR_SURFACE_AREA>
174.08999999999997
> <JCHEM_REFRACTIVITY>
107.57949999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.09e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)ethoxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020642
> <GENERIC_NAME>
Tryptophol [xylosyl-(1->6)-glucoside]
$$$$