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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:01 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038821

Secondary Accession Numbers

HMDB38821

Metabolite Identification

Common Name

Calycosin 7-galactoside

Description

Calycosin 7-galactoside 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. Calycosin 7-galactoside has been detected, but not quantified in, several different foods, such as green tea, red tea, herbal tea, black tea, and herbs and spices. This could make calycosin 7-galactoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Calycosin 7-galactoside.

Structure

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

  Mrv0541 02241209032D          

 32 35  0  0  0  0            999 V2000
   -0.5500    0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -0.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    3.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -3.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -3.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -3.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -4.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -3.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -2.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0038821
     RDKit          3D
Calycosin 7-galactoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   10.1261   -0.1893   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532   -0.0374   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    0.0094   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.9824   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.9242   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.0736   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.0899   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.2592   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    1.2822   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.2238   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    0.2871    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8178    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -0.8298    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.1947    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    0.4981    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -0.1126    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.3233    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916   -0.2287    3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    0.3529    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786   -0.7587   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    0.8950   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.9737   -1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -0.0468   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    0.2152   -2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -2.0205    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -2.1032    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.9723    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.0498    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -2.1632    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    1.0544    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979    1.0179    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378    2.0302    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188    0.6432   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835   -1.0913   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3993   -0.3752   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -1.7675   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -1.7026   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    2.1572   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.2375   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.1345   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -1.2167    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    0.1890    3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    1.4356    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612   -1.1924    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    1.0887    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8866   -0.5912   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636    1.8812   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    1.9245   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -1.0969   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    1.1189   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -2.9001    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.0312    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    1.8464    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    2.7641    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28  7  1  0
 27 10  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 30 53  1  0
 32 54  1  0
M  END

  Mrv0541 02241209032D          

 32 35  0  0  0  0            999 V2000
   -0.5500    0.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513   -0.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.9916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    1.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    3.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818    4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -3.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -3.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -3.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -4.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -4.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7195   -2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513   -3.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -2.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038821

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3

> <INCHI_KEY>
WACBUPFEGWUGPB-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.43114913058739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.30469835233333387

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200536758050106

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206878162581587

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
108.30959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038821
     RDKit          3D
Calycosin 7-galactoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   10.1261   -0.1893   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532   -0.0374   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    0.0094   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.9824   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.9242   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.0736   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.0899   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.2592   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    1.2822   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.2238   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    0.2871    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8178    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -0.8298    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.1947    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    0.4981    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -0.1126    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.3233    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916   -0.2287    3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    0.3529    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786   -0.7587   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    0.8950   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.9737   -1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -0.0468   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    0.2152   -2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -2.0205    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -2.1032    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.9723    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.0498    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -2.1632    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    1.0544    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979    1.0179    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378    2.0302    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188    0.6432   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835   -1.0913   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3993   -0.3752   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -1.7675   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -1.7026   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    2.1572   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.2375   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.1345   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -1.2167    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    0.1890    3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    1.4356    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612   -1.1924    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    1.0887    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8866   -0.5912   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636    1.8812   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    1.9245   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -1.0969   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    1.1189   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -2.9001    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.0312    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    1.8464    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    2.7641    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28  7  1  0
 27 10  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 30 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -1.027   0.833   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.439   0.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.723   0.833   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.136   0.064   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.136  -1.605   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.439  -1.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.723  -2.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.723  -3.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.439  -4.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.027  -3.916   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.027  -2.376   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.027   5.584   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.439   4.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.439   3.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.723   2.374   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.136   3.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.136   4.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.723   5.584   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.723   7.125   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.953   8.538   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.439  -6.356   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.411  -6.356   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.926  -7.383   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.210  -7.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.852  -8.538   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.136  -8.538   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.411  -4.173   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.926  -5.199   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.210  -5.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.852  -6.356   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.136  -6.356   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.852  -4.173   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    7                                                       
CONECT    6    2    7   11                                                  
CONECT    7    5    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10                                                       
CONECT   12   13                                                            
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15    3   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    9   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   22   27   29                                                  
CONECT   29   28   30   32                                                  
CONECT   30   24   29   31                                                  
CONECT   31   30                                                            
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0249567
HETATM    1  C1  UNL     1       9.481  -0.501  -1.564  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.936  -0.763  -0.276  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.562  -0.530  -0.087  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.755  -0.066  -1.096  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.415   0.143  -0.851  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.886  -0.109   0.394  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.461   0.111   0.662  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.043   0.751   1.808  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.762   0.955   2.058  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.801   0.575   1.256  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.543   0.812   1.562  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.549   0.410   0.715  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.839   0.662   1.056  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.994   0.359   0.378  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.781  -0.501   1.144  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.818  -1.053   0.448  1.00  0.00           C  
HETATM   17  C13 UNL     1      -7.052  -1.059   1.338  1.00  0.00           C  
HETATM   18  O5  UNL     1      -8.081  -1.627   0.594  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.153  -0.390  -0.840  1.00  0.00           C  
HETATM   20  O6  UNL     1      -5.509  -1.027  -1.924  1.00  0.00           O  
HETATM   21  C15 UNL     1      -5.954   1.087  -0.865  1.00  0.00           C  
HETATM   22  O7  UNL     1      -5.664   1.561  -2.158  1.00  0.00           O  
HETATM   23  C16 UNL     1      -4.839   1.571   0.033  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.987   2.469  -0.627  1.00  0.00           O  
HETATM   25  C17 UNL     1      -1.205  -0.229  -0.436  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.130  -0.482  -0.772  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.131  -0.073   0.087  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.478  -0.305  -0.209  1.00  0.00           C  
HETATM   29  O9  UNL     1       2.796  -0.891  -1.265  1.00  0.00           O  
HETATM   30  C21 UNL     1       5.716  -0.572   1.383  1.00  0.00           C  
HETATM   31  C22 UNL     1       7.042  -0.787   1.167  1.00  0.00           C  
HETATM   32  O10 UNL     1       7.903  -1.262   2.176  1.00  0.00           O  
HETATM   33  H1  UNL     1       8.883  -0.949  -2.372  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.595   0.583  -1.752  1.00  0.00           H  
HETATM   35  H3  UNL     1      10.526  -0.916  -1.543  1.00  0.00           H  
HETATM   36  H4  UNL     1       7.174   0.136  -2.090  1.00  0.00           H  
HETATM   37  H5  UNL     1       4.761   0.517  -1.662  1.00  0.00           H  
HETATM   38  H6  UNL     1       3.824   1.083   2.502  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.786   1.321   2.483  1.00  0.00           H  
HETATM   40  H8  UNL     1      -3.810  -0.162  -0.572  1.00  0.00           H  
HETATM   41  H9  UNL     1      -5.527  -2.117   0.208  1.00  0.00           H  
HETATM   42  H10 UNL     1      -7.261   0.002   1.589  1.00  0.00           H  
HETATM   43  H11 UNL     1      -6.881  -1.668   2.241  1.00  0.00           H  
HETATM   44  H12 UNL     1      -8.916  -1.075   0.699  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.251  -0.575  -1.030  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.046  -0.837  -2.751  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.887   1.628  -0.553  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.252   2.446  -2.141  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.228   2.090   0.912  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.521   3.014   0.042  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.953  -0.560  -1.125  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.420  -0.982  -1.671  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.285  -0.771   2.376  1.00  0.00           H  
HETATM   54  H22 UNL     1       7.523  -1.450   3.094  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   30
CONECT    7    8    8   28
CONECT    8    9   38
CONECT    9   10
CONECT   10   11   11   27
CONECT   11   12   39
CONECT   12   13   25   25
CONECT   13   14
CONECT   14   15   23   40
CONECT   15   16
CONECT   16   17   19   41
CONECT   17   18   42   43
CONECT   18   44
CONECT   19   20   21   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48
CONECT   23   24   49
CONECT   24   50
CONECT   25   26   51
CONECT   26   27   27   52
CONECT   27   28
CONECT   28   29   29
CONECT   30   31   31   53
CONECT   31   32
CONECT   32   54
END

HMDB0038821
     RDKit          3D
Calycosin 7-galactoside
 54 57  0  0  0  0  0  0  0  0999 V2000
   10.1261   -0.1893   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8532   -0.0374   -0.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722    0.0094   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837   -0.9824   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4233   -0.9242   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    0.0736   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    0.0899   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    1.2592   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837    1.2822   -0.2838 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    0.2238   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312    0.2871    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8178    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621   -0.8298    0.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.1947    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855    0.4981    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8293   -0.1126    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.3233    2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6916   -0.2287    3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    0.3529    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786   -0.7587   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    0.8950   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401    0.9737   -1.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8023   -0.0468   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872    0.2152   -2.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -2.0205    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -2.1032    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.9723    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.0498    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -2.1632    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5287    1.0544    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979    1.0179    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6378    2.0302    0.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8188    0.6432   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835   -1.0913   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3993   -0.3752   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106   -1.7675   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -1.7026   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1816    2.1572   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.2375   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    1.1345   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791   -1.2167    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454    0.1890    3.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6038    1.4356    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6612   -1.1924    2.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5007    1.0887    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8866   -0.5912   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5636    1.8812   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7607    1.9245   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -1.0969   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7290    1.1189   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -2.9001    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -3.0312    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    1.8464    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1921    2.7641    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 31 32  1  0
 31  3  1  0
 28  7  1  0
 27 10  1  0
 23 14  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 30 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Calycosin 7-O-galactoside	HMDB

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.4041

Monoisotopic Molecular Weight

446.121296924

IUPAC Name

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

Traditional Name

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

CAS Registry Number

114272-30-9

SMILES

COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O

InChI Identifier

InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3

InChI Key

WACBUPFEGWUGPB-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
4p-o-methylisoflavone
3'-hydroxy,4'-methoxyisoflavonoid
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Pyranone
Benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Monosaccharide
Heteroaromatic compound
Secondary alcohol
Ether
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038821)
Cytoplasm (HMDB: HMDB0038821)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038821)

Source

Exogenous

Exogenous (HMDB: HMDB0038821)

Food

Food (HMDB: HMDB0038821)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0038821)
Fabaceae (HMDB: HMDB0038821)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038821)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	0.8	ALOGPS
logP	0.3	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.31 m³·mol⁻¹	ChemAxon
Polarizability	44.43 Å³	ChemAxon
Number of Rings	4	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]+	205.071	31661259
DarkChem	[M-H]-	201.116	31661259
DeepCCS	[M+H]+	200.421	30932474
DeepCCS	[M-H]-	198.063	30932474
DeepCCS	[M-2H]-	231.884	30932474
DeepCCS	[M+Na]+	207.112	30932474
AllCCS	[M+H]+	204.3	32859911
AllCCS	[M+H-H2O]+	201.9	32859911
AllCCS	[M+NH4]+	206.4	32859911
AllCCS	[M+Na]+	207.0	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	201.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Calycosin 7-galactoside	COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O	4776.7	Standard polar	33892256
Calycosin 7-galactoside	COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O	3985.3	Standard non polar	33892256
Calycosin 7-galactoside	COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O	4325.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Calycosin 7-galactoside,1TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	4263.5	Semi standard non polar	33892256
Calycosin 7-galactoside,1TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1O	4264.1	Semi standard non polar	33892256
Calycosin 7-galactoside,1TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O	4230.4	Semi standard non polar	33892256
Calycosin 7-galactoside,1TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O	4244.4	Semi standard non polar	33892256
Calycosin 7-galactoside,1TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	4234.4	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	4078.4	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	4025.1	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	4040.0	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	4046.0	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	4048.5	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O	4042.2	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O	4059.3	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	4049.4	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O	4007.3	Semi standard non polar	33892256
Calycosin 7-galactoside,2TMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	4020.4	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	3936.2	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	3912.6	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	3927.0	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	3942.0	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	3901.8	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	3922.8	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	3921.3	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O	3909.0	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	3941.0	Semi standard non polar	33892256
Calycosin 7-galactoside,3TMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	3914.1	Semi standard non polar	33892256
Calycosin 7-galactoside,4TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C	3843.3	Semi standard non polar	33892256
Calycosin 7-galactoside,4TMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	3881.2	Semi standard non polar	33892256
Calycosin 7-galactoside,4TMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	3849.9	Semi standard non polar	33892256
Calycosin 7-galactoside,4TMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	3845.3	Semi standard non polar	33892256
Calycosin 7-galactoside,4TMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O	3878.6	Semi standard non polar	33892256
Calycosin 7-galactoside,5TMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C	3846.6	Semi standard non polar	33892256
Calycosin 7-galactoside,1TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4512.4	Semi standard non polar	33892256
Calycosin 7-galactoside,1TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1O	4525.8	Semi standard non polar	33892256
Calycosin 7-galactoside,1TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O	4532.0	Semi standard non polar	33892256
Calycosin 7-galactoside,1TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1O	4539.3	Semi standard non polar	33892256
Calycosin 7-galactoside,1TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O	4538.7	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4619.7	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O	4649.5	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4620.9	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4608.8	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4623.1	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O	4643.3	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1O	4634.1	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O	4638.1	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1O	4621.6	Semi standard non polar	33892256
Calycosin 7-galactoside,2TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O	4640.9	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #1	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4689.8	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #10	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O	4706.9	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #2	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4681.9	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #3	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4682.5	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #4	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4673.9	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #5	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4686.8	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #6	COC1=CC=C(C2=COC3=CC(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O[Si](C)(C)C(C)(C)C	4690.9	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #7	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O)=CC=C3C2=O)C=C1O	4710.7	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #8	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O	4751.9	Semi standard non polar	33892256
Calycosin 7-galactoside,3TBDMS,isomer #9	COC1=CC=C(C2=COC3=CC(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C=C1O	4704.1	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 - Calycosin 7-galactoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-9314400000-9bc145657fae07a92928	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calycosin 7-galactoside GC-MS (3 TMS) - 70eV, Positive	splash10-0002-4332039000-677a9eab09c0bf6673af	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calycosin 7-galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calycosin 7-galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calycosin 7-galactoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Calycosin 7-galactoside 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 - Calycosin 7-galactoside 10V, Positive-QTOF	splash10-000j-0290800000-bed6a5da14403be271b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 20V, Positive-QTOF	splash10-000i-0290100000-6e4dd432e11ab1049bf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 40V, Positive-QTOF	splash10-01bi-2690000000-c0ef76f663e5b2cceb8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 10V, Negative-QTOF	splash10-000t-1151900000-ca3ac6063da2d7846217	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 20V, Negative-QTOF	splash10-00lr-1191200000-f4fd79672ca38c5ca045	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 40V, Negative-QTOF	splash10-0159-2190000000-91e64e32f75d28e46a3e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 10V, Positive-QTOF	splash10-000i-0090200000-9f7b955e8c5a46a60439	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 20V, Positive-QTOF	splash10-000i-0090000000-9f5187e1a988e762d82f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 40V, Positive-QTOF	splash10-0019-4292100000-fb20e1fe3180e447358d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 10V, Negative-QTOF	splash10-00lr-0090100000-424996125b5faf912749	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 20V, Negative-QTOF	splash10-0159-1090100000-81b6e07263e8cc670a9b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Calycosin 7-galactoside 40V, Negative-QTOF	splash10-014r-0090000000-615b7f75e6bebad172a2	2021-09-24	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

FDB018248

KNApSAcK ID

C00010160

Chemspider ID

57486816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91973796

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Calycosin 7-galactoside (HMDB0038821)

MOL for HMDB0038821 (Calycosin 7-galactoside)

3D MOL for HMDB0038821 (Calycosin 7-galactoside)

3D SDF for HMDB0038821 (Calycosin 7-galactoside)

3D-SDF for HMDB0038821 (Calycosin 7-galactoside)

PDB for HMDB0038821 (Calycosin 7-galactoside)

3D PDB for HMDB0038821 (Calycosin 7-galactoside)

SMILES for HMDB0038821 (Calycosin 7-galactoside)

INCHI for HMDB0038821 (Calycosin 7-galactoside)

Structure for HMDB0038821 (Calycosin 7-galactoside)

3D Structure for HMDB0038821 (Calycosin 7-galactoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra