Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:46:07 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036609

Secondary Accession Numbers

HMDB36609

Metabolite Identification

Common Name

Rothindin

Description

Rothindin belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Rothindin has been detected, but not quantified in, several different foods, such as red tea, black tea, green tea, herbs and spices, and teas (Camellia sinensis). This could make rothindin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rothindin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309142D          

 32 36  0  0  0  0            999 V2000
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    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
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  5  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 14  1  0  0  0  0
 30  9  1  0  0  0  0
 30 16  1  0  0  0  0
 31 11  1  0  0  0  0
 31 22  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  END

HMDB0036609
     RDKit          3D
Rothindin
 52 56  0  0  0  0  0  0  0  0999 V2000
    3.3972   -0.7039   -1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.2402   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.1722    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.0999    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.4982   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.4223   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -0.0592    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -0.4634    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.3801    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.8941    2.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.3902    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640   -0.2531    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.6749    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    0.7559    1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.3711    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.4809    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.0769   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    0.1864    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -0.1599   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1398   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822   -1.2154   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243   -2.0140    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7010   -2.0483    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    0.0283   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214    0.1775   -1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    1.2507   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    1.2728    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    1.0899   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    1.0531   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.4281   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.5454   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.1418   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8721   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.7271   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.7145    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -1.0761    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    0.6261    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    1.0279    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.8859    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -0.5710   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470   -1.8692   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -3.0477    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626   -1.5330    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -1.5345    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3673    0.0164    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336   -0.5691   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    2.1450   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327    1.9191    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.9658   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    1.3797   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -0.7724   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.9475   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
  9  4  1  0
 32 15  1  0
 12  7  1  0
 28 19  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END


  Mrv0541 05061309142D          

 32 36  0  0  0  0            999 V2000
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    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
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970   -6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  5  1  0  0  0  0
 16 14  2  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  1  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  8  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 14  1  0  0  0  0
 30  9  1  0  0  0  0
 30 16  1  0  0  0  0
 31 11  1  0  0  0  0
 31 22  1  0  0  0  0
 32 17  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036609

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2

> <INCHI_KEY>
GWACEFYEIOPAJV-UHFFFAOYSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.3882

> <EXACT_MASS>
444.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.899296482592106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.3891684073333333

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090791001517

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140013404612

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
105.63239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036609
     RDKit          3D
Rothindin
 52 56  0  0  0  0  0  0  0  0999 V2000
    3.3972   -0.7039   -1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.2402   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.1722    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.0999    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.4982   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.4223   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -0.0592    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -0.4634    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.3801    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.8941    2.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.3902    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640   -0.2531    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.6749    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    0.7559    1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.3711    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.4809    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.0769   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    0.1864    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -0.1599   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1398   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822   -1.2154   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243   -2.0140    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7010   -2.0483    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    0.0283   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214    0.1775   -1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    1.2507   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    1.2728    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    1.0899   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    1.0531   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.4281   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.5454   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.1418   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8721   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.7271   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.7145    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -1.0761    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    0.6261    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    1.0279    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.8859    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -0.5710   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470   -1.8692   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -3.0477    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626   -1.5330    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -1.5345    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3673    0.0164    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336   -0.5691   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    2.1450   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327    1.9191    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.9658   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    1.3797   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -0.7724   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.9475   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
  9  4  1  0
 32 15  1  0
 12  7  1  0
 28 19  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.259 -12.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.925 -11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592  -9.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.261 -12.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.592 -11.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925  -9.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259  -9.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590  -6.693   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.927 -11.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.927  -9.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.593  -9.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.260  -9.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.260 -11.313   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.594 -11.313   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.258  -9.773   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      18.261  -9.003   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      15.593  -7.463   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.926  -9.003   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.126  -4.677   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.126  -7.169   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.926 -12.083   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      15.593 -12.083   0.000  0.00  0.00           O+0
CONECT    1    4   10                                                       
CONECT    2    3   11                                                       
CONECT    3    2   12                                                       
CONECT    4    1   14                                                       
CONECT    5   10   16                                                       
CONECT    6   11   15                                                       
CONECT    7   17   23                                                       
CONECT    8   13   28                                                       
CONECT    9   29   30                                                       
CONECT   10    1    5   13                                                  
CONECT   11    2    6   31                                                  
CONECT   12    3   15   18                                                  
CONECT   13    8   10   18                                                  
CONECT   14    4   16   29                                                  
CONECT   15    6   12   28                                                  
CONECT   16    5   14   30                                                  
CONECT   17    7   19   32                                                  
CONECT   18   12   13   24                                                  
CONECT   19   17   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   31   32                                                  
CONECT   23    7                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28    8   15                                                       
CONECT   29    9   14                                                       
CONECT   30    9   16                                                       
CONECT   31   11   22                                                       
CONECT   32   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

COMPND    HMDB0036609
HETATM    1  O1  UNL     1       3.397  -0.704  -1.632  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.939  -0.240  -0.575  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.796   0.172   0.419  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.236   0.100   0.313  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.901   0.498  -0.824  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.290   0.422  -0.911  1.00  0.00           C  
HETATM    7  C6  UNL     1       8.009  -0.059   0.160  1.00  0.00           C  
HETATM    8  C7  UNL     1       7.356  -0.463   1.310  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.958  -0.380   1.379  1.00  0.00           C  
HETATM   10  O2  UNL     1       8.302  -0.894   2.206  1.00  0.00           O  
HETATM   11  C9  UNL     1       9.556  -0.390   1.772  1.00  0.00           C  
HETATM   12  O3  UNL     1       9.364  -0.253   0.377  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.208   0.675   1.561  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.909   0.756   1.693  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.048   0.371   0.763  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.311   0.481   0.959  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.228   0.077  -0.018  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.574   0.186   0.179  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.623  -0.160  -0.671  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.363  -1.140  -0.096  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.682  -1.215  -0.327  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.324  -2.014   0.816  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.701  -2.048   0.501  1.00  0.00           O  
HETATM   24  C17 UNL     1      -6.444   0.028  -0.516  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.821   0.177  -1.863  1.00  0.00           O  
HETATM   26  C18 UNL     1      -5.601   1.251  -0.196  1.00  0.00           C  
HETATM   27  O9  UNL     1      -5.208   1.273   1.132  1.00  0.00           O  
HETATM   28  C19 UNL     1      -4.357   1.090  -1.045  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.751   1.053  -2.361  1.00  0.00           O  
HETATM   30  C20 UNL     1      -0.676  -0.428  -1.167  1.00  0.00           C  
HETATM   31  C21 UNL     1       0.686  -0.545  -1.381  1.00  0.00           C  
HETATM   32  C22 UNL     1       1.565  -0.142  -0.406  1.00  0.00           C  
HETATM   33  H1  UNL     1       5.355   0.872  -1.657  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.829   0.727  -1.787  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.522  -0.714   2.310  1.00  0.00           H  
HETATM   36  H4  UNL     1      10.386  -1.076   2.012  1.00  0.00           H  
HETATM   37  H5  UNL     1       9.687   0.626   2.230  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.814   1.028   2.407  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.719   0.886   1.882  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.211  -0.571  -1.611  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.847  -1.869  -1.233  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.963  -3.048   0.746  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.163  -1.533   1.791  1.00  0.00           H  
HETATM   44  H12 UNL     1      -8.229  -1.534   1.135  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.367   0.016   0.097  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.434  -0.569  -2.378  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.151   2.145  -0.506  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.433   1.919   1.177  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.694   1.966  -0.899  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.051   1.380  -2.982  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.290  -0.772  -1.992  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.102  -0.947  -2.296  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   32
CONECT    3    4   13   13
CONECT    4    5    5    9
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   12
CONECT    8    9    9   10
CONECT    9   35
CONECT   10   11
CONECT   11   12   36   37
CONECT   13   14   38
CONECT   14   15
CONECT   15   16   16   32
CONECT   16   17   39
CONECT   17   18   30   30
CONECT   18   19
CONECT   19   20   28   40
CONECT   20   21
CONECT   21   22   24   41
CONECT   22   23   42   43
CONECT   23   44
CONECT   24   25   26   45
CONECT   25   46
CONECT   26   27   28   47
CONECT   27   48
CONECT   28   29   49
CONECT   29   50
CONECT   30   31   51
CONECT   31   32   32   52
END

HMDB0036609
     RDKit          3D
Rothindin
 52 56  0  0  0  0  0  0  0  0999 V2000
    3.3972   -0.7039   -1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386   -0.2402   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7961    0.1722    0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.0999    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008    0.4982   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.4223   -0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -0.0592    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563   -0.4634    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9582   -0.3801    1.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.8941    2.2063 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5565   -0.3902    1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3640   -0.2531    0.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    0.6749    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    0.7559    1.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    0.3711    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    0.4809    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.0769   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    0.1864    0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -0.1599   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -1.1398   -0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822   -1.2154   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243   -2.0140    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7010   -2.0483    0.5014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    0.0283   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8214    0.1775   -1.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    1.2507   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    1.2728    1.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    1.0899   -1.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7511    1.0531   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.4281   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863   -0.5454   -1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -0.1418   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3548    0.8721   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287    0.7271   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216   -0.7145    2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3856   -1.0761    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    0.6261    2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    1.0279    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    0.8859    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -0.5710   -1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8470   -1.8692   -1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9634   -3.0477    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1626   -1.5330    1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -1.5345    1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3673    0.0164    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4336   -0.5691   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1515    2.1450   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327    1.9191    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    1.9658   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    1.3797   -2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2895   -0.7724   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -0.9475   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  2  0
 30 31  1  0
 31 32  2  0
 32  2  1  0
  9  4  1  0
 32 15  1  0
 12  7  1  0
 28 19  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 16 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pseudobaptigenin 7-O-glucoside	HMDB

Chemical Formula

C₂₂H₂₀O₁₀

Average Molecular Weight

444.3882

Monoisotopic Molecular Weight

444.10564686

IUPAC Name

3-(2H-1,3-benzodioxol-5-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

3-(2H-1,3-benzodioxol-5-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

63347-43-3

SMILES

OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C22H20O10/c23-7-17-19(25)20(26)21(27)22(32-17)31-11-2-3-12-15(6-11)28-8-13(18(12)24)10-1-4-14-16(5-10)30-9-29-14/h1-6,8,17,19-23,25-27H,7,9H2

InChI Key

GWACEFYEIOPAJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-7-o-glycoside
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Benzodioxole
Pyranone
Benzenoid
Monosaccharide
Pyran
Oxane
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036609)
Cytoplasm (HMDB: HMDB0036609)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036609)

Source

Exogenous

Food

Food (HMDB: HMDB0036609)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0036609)

Not Available

Nutrient (HMDB: HMDB0036609)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	236 - 237 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	193.3 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.66 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.39	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.63 m³·mol⁻¹	ChemAxon
Polarizability	43.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.458	31661259
DarkChem	[M-H]-	200.188	31661259
DeepCCS	[M+H]+	197.466	30932474
DeepCCS	[M-H]-	195.07	30932474
DeepCCS	[M-2H]-	228.057	30932474
DeepCCS	[M+Na]+	203.379	30932474
AllCCS	[M+H]+	202.4	32859911
AllCCS	[M+H-H2O]+	200.0	32859911
AllCCS	[M+NH4]+	204.6	32859911
AllCCS	[M+Na]+	205.2	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	199.5	32859911
AllCCS	[M+HCOO]-	199.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rothindin	OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	4576.4	Standard polar	33892256
Rothindin	OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	3783.5	Standard non polar	33892256
Rothindin	OCC1OC(OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC3=C(OCO3)C=C2)C(O)C(O)C1O	4381.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Rothindin,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O)C1O	4141.4	Semi standard non polar	33892256
Rothindin,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)OC(CO)C(O)C1O	4134.4	Semi standard non polar	33892256
Rothindin,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C1O	4132.6	Semi standard non polar	33892256
Rothindin,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C1O	4087.8	Semi standard non polar	33892256
Rothindin,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O	4071.9	Semi standard non polar	33892256
Rothindin,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O	4091.6	Semi standard non polar	33892256
Rothindin,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C	4035.6	Semi standard non polar	33892256
Rothindin,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C)C1O	4050.6	Semi standard non polar	33892256
Rothindin,2TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C	4055.3	Semi standard non polar	33892256
Rothindin,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C1O[Si](C)(C)C	4027.0	Semi standard non polar	33892256
Rothindin,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4002.5	Semi standard non polar	33892256
Rothindin,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3997.6	Semi standard non polar	33892256
Rothindin,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4010.8	Semi standard non polar	33892256
Rothindin,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3980.3	Semi standard non polar	33892256
Rothindin,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3958.4	Semi standard non polar	33892256
Rothindin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O)C1O	4366.4	Semi standard non polar	33892256
Rothindin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)OC(CO)C(O)C1O	4380.8	Semi standard non polar	33892256
Rothindin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C1O	4375.2	Semi standard non polar	33892256
Rothindin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C1O	4334.6	Semi standard non polar	33892256
Rothindin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4537.3	Semi standard non polar	33892256
Rothindin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4560.9	Semi standard non polar	33892256
Rothindin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4502.1	Semi standard non polar	33892256
Rothindin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4535.0	Semi standard non polar	33892256
Rothindin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4542.3	Semi standard non polar	33892256
Rothindin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4518.8	Semi standard non polar	33892256
Rothindin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4683.4	Semi standard non polar	33892256
Rothindin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4700.0	Semi standard non polar	33892256
Rothindin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4684.4	Semi standard non polar	33892256
Rothindin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C3C(=O)C(C4=CC=C5OCOC5=C4)=COC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4663.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rothindin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03gi-6823900000-d445f01502635a3c90a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rothindin GC-MS (3 TMS) - 70eV, Positive	splash10-0002-3464029000-9c6e74546e0da6abdb53	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rothindin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rothindin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 10V, Positive-QTOF	splash10-001j-0190800000-70f680e4597e8a546fa6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 20V, Positive-QTOF	splash10-001i-0190100000-13dfaefa425d9aded971	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 40V, Positive-QTOF	splash10-001r-2590000000-f3bd45f734a01c54c559	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 10V, Negative-QTOF	splash10-000x-1151900000-1e48997fd442f17d84da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 20V, Negative-QTOF	splash10-001i-1191200000-c7b40ad67d7814e342ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 40V, Negative-QTOF	splash10-001i-3390000000-8eecca8a16eccdf7b4ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 10V, Positive-QTOF	splash10-001i-0090500000-dc1ea47e1a512c139fc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 20V, Positive-QTOF	splash10-001i-1294300000-51935d56f784db90d094	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 40V, Positive-QTOF	splash10-001i-9082100000-048ec4d616f3965cee57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 10V, Negative-QTOF	splash10-001i-0190100000-697b0ae97cd3271a082c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 20V, Negative-QTOF	splash10-001i-1090200000-c13e8cdf0f2cf7344ef6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rothindin 40V, Negative-QTOF	splash10-0f89-0090000000-5b757048442757407b90	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015525

KNApSAcK ID

C00010085

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14334937

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1855951

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Rothindin (HMDB0036609)

MOL for HMDB0036609 (Rothindin)

3D MOL for HMDB0036609 (Rothindin)

3D SDF for HMDB0036609 (Rothindin)

3D-SDF for HMDB0036609 (Rothindin)

PDB for HMDB0036609 (Rothindin)

3D PDB for HMDB0036609 (Rothindin)

SMILES for HMDB0036609 (Rothindin)

INCHI for HMDB0036609 (Rothindin)

Structure for HMDB0036609 (Rothindin)

3D Structure for HMDB0036609 (Rothindin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra