NP-MRD: Showing NP-Card for Glycitin (NP0043774)

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Record Information

Version

2.0

Created at

2021-06-22 17:14:15 UTC

Updated at

2021-08-20 00:00:43 UTC

NP-MRD ID

NP0043774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycitin

Description

Glycitin 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. Thus, glycitin is considered to be a flavonoid. Glycitin is found in Pueraria montana, Pueraria thunbergiana, Styphnolobium japonicum and Ziziphus jujuba. Glycitin was first documented in 2015 (PMID: 24872524). Based on a literature review a small amount of articles have been published on glycitin (PMID: 25209298) (PMID: 34229124) (PMID: 34137416) (PMID: 34079813).

Structure

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


  Mrv1652306222119142D          

 32 35  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 23 32  1  6  0  0  0
M  END

NP0043774
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.5859    1.5285    2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.9333    1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.4266    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    0.5302    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.0483    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.1479    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.6824    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -0.3294   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -0.2400   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -1.2962   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -1.2241   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -0.0323   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200    0.0890    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    1.0416    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    0.9322   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.9034   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -1.0009   -2.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.5446   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.6280   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.1451   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.2871   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.0655    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8833   -1.0998    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -0.8746    0.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8354   -2.0704    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -1.8992    1.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -0.6507   -0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1280   -0.1429   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    0.2576   -1.6914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1115   -0.4866   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    1.0240   -0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6572    1.9232    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    1.5252    3.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.5956    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    0.9992    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    0.9850    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -2.2178   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -2.0582   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397   -0.1358    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    1.9551    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    1.7747    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -1.2858   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -1.0846   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.5614    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    0.0064    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.0916    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -3.0243    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -1.0093    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -1.6107   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8911   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    0.9684   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -1.2840   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.6060   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    2.7525    0.1254 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20  3  1  0
 31 22  1  0
 18  5  2  0
 15  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 22 44  1  1
 24 45  1  1
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END


  Mrv1652306222119142D          

 32 35  0  0  1  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 24 31  1  1  0  0  0
 23 32  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0043774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
OZBAVEKZGSOMOJ-MIUGBVLSSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.46261736818915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.30469835233333387

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200239190631287

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.96255671455879

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549436046

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
108.30959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycitin

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043774
     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -0.5859    1.5285    2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.9333    1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.4266    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    0.5302    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.0483    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.1479    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.6824    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -0.3294   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -0.2400   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -1.2962   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -1.2241   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -0.0323   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200    0.0890    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    1.0416    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    0.9322   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.9034   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -1.0009   -2.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.5446   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.6280   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.1451   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.2871   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.0655    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8833   -1.0998    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -0.8746    0.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8354   -2.0704    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -1.8992    1.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -0.6507   -0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1280   -0.1429   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    0.2576   -1.6914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1115   -0.4866   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    1.0240   -0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6572    1.9232    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    1.5252    3.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.5956    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    0.9992    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    0.9850    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -2.2178   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -2.0582   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397   -0.1358    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    1.9551    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    1.7747    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -1.2858   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -1.0846   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.5614    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    0.0064    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.0916    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -3.0243    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -1.0093    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -1.6107   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8911   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    0.9684   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -1.2840   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.6060   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    2.7525    0.1254 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20  3  1  0
 31 22  1  0
 18  5  2  0
 15  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 22 44  1  1
 24 45  1  1
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    6                                                       
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   32                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25                                                            
CONECT   31   24                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    NP0043774
HETATM    1  C1  UNL     1      -0.586   1.528   2.946  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.036   0.933   1.770  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.238   0.427   0.775  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.136   0.530   0.985  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.006   0.048   0.039  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.361   0.148   0.241  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.786   0.682   1.296  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.251  -0.329  -0.697  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.694  -0.240  -0.514  1.00  0.00           C  
HETATM   10  C8  UNL     1       6.552  -1.296  -0.774  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.901  -1.224  -0.608  1.00  0.00           C  
HETATM   12  C10 UNL     1       8.466  -0.032  -0.153  1.00  0.00           C  
HETATM   13  O3  UNL     1       9.820   0.089   0.031  1.00  0.00           O  
HETATM   14  C11 UNL     1       7.647   1.042   0.118  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.286   0.932  -0.063  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.708  -0.903  -1.830  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.412  -1.001  -2.028  1.00  0.00           O  
HETATM   18  C14 UNL     1       1.569  -0.545  -1.132  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.211  -0.628  -1.302  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.718  -0.145  -0.354  1.00  0.00           C  
HETATM   21  O5  UNL     1      -2.017  -0.287  -0.639  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.144   0.066   0.051  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.883  -1.100   0.330  1.00  0.00           O  
HETATM   24  C18 UNL     1      -5.232  -0.875   0.446  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.835  -2.070   1.157  1.00  0.00           C  
HETATM   26  O7  UNL     1      -7.209  -1.899   1.304  1.00  0.00           O  
HETATM   27  C20 UNL     1      -5.825  -0.651  -0.906  1.00  0.00           C  
HETATM   28  O8  UNL     1      -7.128  -0.143  -0.849  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.904   0.258  -1.691  1.00  0.00           C  
HETATM   30  O9  UNL     1      -4.111  -0.487  -2.569  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.988   1.024  -0.787  1.00  0.00           C  
HETATM   32  O10 UNL     1      -4.657   1.923   0.028  1.00  0.00           O  
HETATM   33  H1  UNL     1      -1.447   1.525   3.675  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.301   2.596   2.786  1.00  0.00           H  
HETATM   35  H3  UNL     1       0.231   0.999   3.456  1.00  0.00           H  
HETATM   36  H4  UNL     1       1.531   0.985   1.883  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.090  -2.218  -1.129  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.573  -2.058  -0.814  1.00  0.00           H  
HETATM   39  H7  UNL     1      10.240  -0.136   0.913  1.00  0.00           H  
HETATM   40  H8  UNL     1       8.103   1.955   0.469  1.00  0.00           H  
HETATM   41  H9  UNL     1       5.644   1.775   0.149  1.00  0.00           H  
HETATM   42  H10 UNL     1       4.374  -1.286  -2.581  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.156  -1.085  -2.204  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.043   0.561   1.028  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.465   0.006   1.087  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.400  -2.092   2.181  1.00  0.00           H  
HETATM   47  H15 UNL     1      -5.579  -3.024   0.663  1.00  0.00           H  
HETATM   48  H16 UNL     1      -7.356  -1.009   1.706  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.897  -1.611  -1.493  1.00  0.00           H  
HETATM   50  H18 UNL     1      -7.758  -0.891  -0.754  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.516   0.968  -2.265  1.00  0.00           H  
HETATM   52  H20 UNL     1      -3.747  -1.284  -2.094  1.00  0.00           H  
HETATM   53  H21 UNL     1      -3.275   1.606  -1.406  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.139   2.753   0.125  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   36
CONECT    5    6   18   18
CONECT    6    7    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   37
CONECT   11   12   12   38
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   41
CONECT   16   17   42
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   43
CONECT   20   21
CONECT   21   22
CONECT   22   23   31   44
CONECT   23   24
CONECT   24   25   27   45
CONECT   25   26   46   47
CONECT   26   48
CONECT   27   28   29   49
CONECT   28   50
CONECT   29   30   31   51
CONECT   30   52
CONECT   31   32   53
CONECT   32   54
END

NP0043774
     RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -0.5859    1.5285    2.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359    0.9333    1.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.4266    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    0.5302    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    0.0483    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    0.1479    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859    0.6824    1.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506   -0.3294   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -0.2400   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -1.2962   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -1.2241   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -0.0323   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8200    0.0890    0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469    1.0416    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    0.9322   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.9034   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -1.0009   -2.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -0.5446   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.6280   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.1451   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -0.2871   -0.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    0.0655    0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8833   -1.0998    0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -0.8746    0.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8354   -2.0704    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -1.8992    1.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8248   -0.6507   -0.9058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1280   -0.1429   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043    0.2576   -1.6914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1115   -0.4866   -2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9879    1.0240   -0.7873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6572    1.9232    0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    1.5252    3.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014    2.5956    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    0.9992    3.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    0.9850    1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900   -2.2178   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5731   -2.0582   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397   -0.1358    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1027    1.9551    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436    1.7747    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -1.2858   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1556   -1.0846   -2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.5614    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4652    0.0064    1.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.0916    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794   -3.0243    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -1.0093    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969   -1.6107   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7582   -0.8911   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    0.9684   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7468   -1.2840   -2.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.6060   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    2.7525    0.1254 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  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20  3  1  0
 31 22  1  0
 18  5  2  0
 15  9  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 22 44  1  1
 24 45  1  1
 25 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  6
 28 50  1  0
 29 51  1  6
 30 52  1  0
 31 53  1  6
 32 54  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Glycitein 7-O-glucoside	ChEBI

Chemical Formula

C₂₂H₂₂O₁₀

Average Mass

446.4080 Da

Monoisotopic Mass

446.12130 Da

IUPAC Name

3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

glycitin

CAS Registry Number

Not Available

SMILES

COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChI Key

OZBAVEKZGSOMOJ-MIUGBVLSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Glycine max	KNApSAcK Database	22123792
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Pueraria montana	LOTUS Database	35616633
Pueraria thunbergiana	Linigton's dataset	Hee-Juhn Park, Jong-Hee Park, Jeon-Ok Moon, Kyung-Tae Lee, Won-Tae Jung, Sei-Ryang Oh, Hyeong-Kyu...
Struthio camelus	FooDB	FooDB
Styphnolobium japonicum	LOTUS Database	35616633
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Ziziphus jujuba	LOTUS Database	35616633

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
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:80373 )
monosaccharide derivative (CHEBI:80373 )
hydroxyisoflavone (CHEBI:80373 )
methoxyisoflavone (CHEBI:80373 )
glycosyloxyisoflavone (CHEBI:80373 )
isoflavones (C16195 )
Isoflavonoids (C16195 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	751.06 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	4884 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.156 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	0.83	ALOGPS
logP	0.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.96	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	44.46 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glycitin

METLIN ID

Not Available

PubChem Compound

187808

PDB ID

Not Available

ChEBI ID

80373

Good Scents ID

rw1679421

References

General References

Puri A, Panda BP: Simultaneous estimation of glycosidic isoflavones in fermented and unfermented soybeans by TLC-densitometric method. J Chromatogr Sci. 2015 Feb;53(2):338-44. doi: 10.1093/chromsci/bmu045. Epub 2014 May 28. [PubMed:24872524 ]
Zang Y, Igarashi K, Yu C: Anti-obese and anti-diabetic effects of a mixture of daidzin and glycitin on C57BL/6J mice fed with a high-fat diet. Biosci Biotechnol Biochem. 2015;79(1):117-23. doi: 10.1080/09168451.2014.955453. Epub 2014 Sep 11. [PubMed:25209298 ]
Mai Z, Wang L, Zeng Q: Characterization of a novel isoflavone glycoside-hydrolyzing beta-glucosidase from mangrove soil metagenomic library. Biochem Biophys Res Commun. 2021 Sep 10;569:61-65. doi: 10.1016/j.bbrc.2021.06.086. Epub 2021 Jul 3. [PubMed:34229124 ]
Hu Z, Pan Z, Yang L, Wang K, Yang P, Xu Z, Yu H: Metabolomics analysis provides new insights into the medicinal value of flavonoids in tobacco leaves. Mol Omics. 2021 Aug 9;17(4):620-629. doi: 10.1039/d1mo00092f. [PubMed:34137416 ]
Li C, Fan Y, Li S, Zhou X, Park KY, Zhao X, Liu H: Antioxidant Effect of Soymilk Fermented by Lactobacillus plantarum HFY01 on D-Galactose-Induced Premature Aging Mouse Model. Front Nutr. 2021 May 17;8:667643. doi: 10.3389/fnut.2021.667643. eCollection 2021. [PubMed:34079813 ]
Hee-Juhn Park, Jong-Hee Park, Jeon-Ok Moon, Kyung-Tae Lee, Won-Tae Jung, Sei-Ryang Oh, Hyeong-Kyu Lee (1999). Hee-Juhn Park, Jong-Hee Park, Jeon-Ok Moon, Kyung-Tae Lee, Won-Tae Jung, Sei-Ryang Oh, Hyeong-Kyu Lee. Isoflavone glycosides from the flowers of Puerariathunbergiana. Phytochemistry Volume 51, Issue 1, 10 May 1999, Pages 147-151 DOI: 10.1016/S0031-9422(98)00729-8. Phytochemistry.

Showing NP-Card for Glycitin (NP0043774)

MOL for NP0043774 (Glycitin)

3D MOL for NP0043774 (Glycitin)

3D SDF for NP0043774 (Glycitin)

3D-SDF for NP0043774 (Glycitin)

PDB for NP0043774 (Glycitin)

3D PDB for NP0043774 (Glycitin)

SMILES for NP0043774 (Glycitin)

INCHI for NP0043774 (Glycitin)

Structure for NP0043774 (Glycitin)

3D Structure for NP0043774 (Glycitin)