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>
HMDB0040825

> <DATABASE_NAME>
hmdb

> <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

> <HMDB_ID>
HMDB0040825

> <GENERIC_NAME>
Tryptophol [xylosyl-(1->6)-glucoside]

> <SYNONYMS>
5-(3'-Benzloxy-4-methoxy)benzylbarbituric Acid

$$$$