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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:39:24 UTC

Update Date

2021-09-26 22:55:50 UTC

HMDB ID

HMDB0246640

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4(G)-alpha-Glucopyranosyl-rutin

Description

4(G)-alpha-Glucopyranosyl-rutin belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on 4(G)-alpha-Glucopyranosyl-rutin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4(g)-alpha-glucopyranosyl-rutin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4(G)-alpha-Glucopyranosyl-rutin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112101392D          

 54 59  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
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M  END

HMDB0246640
     RDKit          3D
4(G)-alpha-Glucopyranosyl-rutin
 94 99  0  0  0  0  0  0  0  0999 V2000
   -3.1742    5.0019   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    4.1843   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    3.6542   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.2336   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4421    1.1115    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.2474   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6345   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.2449   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.3869   -1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.1275   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.0531   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8038    2.5923    4.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    1.1247    3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    0.8408    4.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.5213    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -0.5050   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984   -1.1728   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 57  1  0
  2 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  9 63  1  0
 14 64  1  0
 15 65  1  0
 17 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 25 70  1  0
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 28 72  1  0
 32 73  1  0
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 36 77  1  0
 38 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
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 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
M  END


  Mrv1652309112101392D          

 54 59  0  0  0  0            999 V2000
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   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
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   -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 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 13 38  1  0  0  0  0
 12 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 43 50  1  0  0  0  0
 42 51  1  0  0  0  0
  5 52  1  0  0  0  0
  4 53  1  0  0  0  0
  3 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246640

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O21/c1-9-19(39)22(42)25(45)31(49-9)48-8-17-29(53-32-26(46)23(43)20(40)16(7-34)51-32)24(44)27(47)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-27,29,31-40,42-47H,7-8H2,1H3

> <INCHI_KEY>
PFPQMWRASYNLMZ-UHFFFAOYSA-N

> <FORMULA>
C33H40O21

> <MOLECULAR_WEIGHT>
772.662

> <EXACT_MASS>
772.206208308

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.16796692637145

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-2.6395966206666657

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872497049848207

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372404753501576

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858228011523115

> <JCHEM_POLAR_SURFACE_AREA>
344.67

> <JCHEM_REFRACTIVITY>
172.55840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246640
     RDKit          3D
4(G)-alpha-Glucopyranosyl-rutin
 94 99  0  0  0  0  0  0  0  0999 V2000
   -3.1742    5.0019   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    4.1843   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    3.6542   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.2336   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    2.4135    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    1.1115    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.2474   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6345   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.2449   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.3869   -1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.1275   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.0531   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.7737    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.6337    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    2.2509    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    1.9907    3.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    2.5923    4.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    1.1247    3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    0.8408    4.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.5213    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -0.5050   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984   -1.1728   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   -1.7207   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -2.4341   -2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8951   -2.9862   -2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593   -2.6194   -3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   -2.0926   -3.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -2.3151   -4.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -1.3803   -2.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -0.8397   -2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.9532   -3.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.5081   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -2.4908   -1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -2.0836   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -3.2469   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -1.1730   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.5254   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -2.1392    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -3.5378    0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -4.2210    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -5.7112    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -6.2548    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -3.9849    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -4.6362    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -2.5400    2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -2.3896    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.6406    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -0.4093    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.4493    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    4.7885    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    5.6177    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    6.0840   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    5.1257    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    6.1624   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    5.8982   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    5.3563   -2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    4.4071   -3.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5363    3.4203   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    2.7363   -0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005    0.7011    1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    1.0683    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    0.5431   -1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -0.5980   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    1.9051    0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    2.9279    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.2257    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    0.2205    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -0.1583    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -1.5641   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097   -2.4764   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -3.1660   -4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -2.0547   -5.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.3245   -2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -2.3366   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.3252   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -4.0633   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.4540    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -2.2114    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -3.8417    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -6.2145    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -5.9169    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -5.9406   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -4.4446    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558   -5.2294    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -2.1821    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083   -2.6602    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -1.4880    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.5746    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    4.2660    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    5.7256    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    6.4747    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    5.7706   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    4.5699    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    7.0151    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  2  0
 12 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
  4 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53  2  1  0
 36  7  1  0
 47 38  1  0
 30 11  1  0
 20 13  1  0
 29 22  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  9 63  1  0
 14 64  1  0
 15 65  1  0
 17 66  1  0
 19 67  1  0
 20 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
 35 76  1  0
 36 77  1  0
 38 78  1  0
 40 79  1  0
 41 80  1  0
 41 81  1  0
 42 82  1  0
 43 83  1  0
 44 84  1  0
 45 85  1  0
 46 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 50 90  1  0
 51 91  1  0
 52 92  1  0
 53 93  1  0
 54 94  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   54                                                  
CONECT    4    3    5   53                                                  
CONECT    5    4    6   52                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   17   27                                                  
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   22                                                            
CONECT   30   18   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33                                                            
CONECT   37   32                                                            
CONECT   38   13                                                            
CONECT   39   12                                                            
CONECT   40   11   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   51                                                  
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   42                                                            
CONECT   52    5                                                            
CONECT   53    4                                                            
CONECT   54    3                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

COMPND    HMDB0246640
HETATM    1  C1  UNL     1      -3.174   5.002  -2.305  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.766   4.184  -1.101  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.500   3.654  -1.361  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.893   3.234  -0.154  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.722   2.414   0.501  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.442   1.112   0.708  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.246   0.247  -0.510  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.091   0.635  -1.154  1.00  0.00           O  
HETATM    9  C6  UNL     1       0.937  -0.245  -1.071  1.00  0.00           C  
HETATM   10  O4  UNL     1       2.087   0.387  -1.594  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.364  -0.128  -1.517  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.128   0.053  -0.403  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.759   0.774   0.807  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.716   1.634   0.951  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.371   2.251   2.150  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.120   1.991   3.277  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.804   2.592   4.498  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.185   1.125   3.165  1.00  0.00           C  
HETATM   19  O6  UNL     1       4.961   0.841   4.276  1.00  0.00           O  
HETATM   20  C14 UNL     1       4.509   0.521   1.960  1.00  0.00           C  
HETATM   21  O7  UNL     1       5.343  -0.505  -0.454  1.00  0.00           O  
HETATM   22  C15 UNL     1       5.798  -1.173  -1.468  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.083  -1.721  -1.429  1.00  0.00           C  
HETATM   24  C17 UNL     1       7.610  -2.434  -2.476  1.00  0.00           C  
HETATM   25  O8  UNL     1       8.895  -2.986  -2.446  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.859  -2.619  -3.598  1.00  0.00           C  
HETATM   27  C19 UNL     1       5.557  -2.093  -3.699  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.865  -2.315  -4.844  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.062  -1.380  -2.624  1.00  0.00           C  
HETATM   30  C21 UNL     1       3.800  -0.840  -2.654  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.036  -0.953  -3.648  1.00  0.00           O  
HETATM   32  C22 UNL     1       0.567  -1.508  -1.828  1.00  0.00           C  
HETATM   33  O11 UNL     1       1.579  -2.491  -1.619  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.667  -2.084  -1.211  1.00  0.00           C  
HETATM   35  O12 UNL     1      -0.332  -3.247  -0.524  1.00  0.00           O  
HETATM   36  C24 UNL     1      -1.390  -1.173  -0.221  1.00  0.00           C  
HETATM   37  O13 UNL     1      -2.765  -1.525  -0.328  1.00  0.00           O  
HETATM   38  C25 UNL     1      -3.280  -2.139   0.775  1.00  0.00           C  
HETATM   39  O14 UNL     1      -3.414  -3.538   0.379  1.00  0.00           O  
HETATM   40  C26 UNL     1      -3.632  -4.221   1.551  1.00  0.00           C  
HETATM   41  C27 UNL     1      -3.448  -5.711   1.405  1.00  0.00           C  
HETATM   42  O15 UNL     1      -4.322  -6.255   0.470  1.00  0.00           O  
HETATM   43  C28 UNL     1      -5.070  -3.985   1.969  1.00  0.00           C  
HETATM   44  O16 UNL     1      -5.948  -4.636   1.100  1.00  0.00           O  
HETATM   45  C29 UNL     1      -5.411  -2.540   2.070  1.00  0.00           C  
HETATM   46  O17 UNL     1      -6.777  -2.390   1.765  1.00  0.00           O  
HETATM   47  C30 UNL     1      -4.649  -1.641   1.115  1.00  0.00           C  
HETATM   48  O18 UNL     1      -4.547  -0.409   1.750  1.00  0.00           O  
HETATM   49  C31 UNL     1      -0.452   4.449   0.648  1.00  0.00           C  
HETATM   50  O19 UNL     1       0.869   4.789   0.358  1.00  0.00           O  
HETATM   51  C32 UNL     1      -1.298   5.618   0.192  1.00  0.00           C  
HETATM   52  O20 UNL     1      -0.914   6.084  -1.056  1.00  0.00           O  
HETATM   53  C33 UNL     1      -2.725   5.126   0.088  1.00  0.00           C  
HETATM   54  O21 UNL     1      -3.626   6.162  -0.033  1.00  0.00           O  
HETATM   55  H1  UNL     1      -3.757   5.898  -1.999  1.00  0.00           H  
HETATM   56  H2  UNL     1      -2.260   5.356  -2.819  1.00  0.00           H  
HETATM   57  H3  UNL     1      -3.766   4.407  -3.031  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.536   3.420  -0.936  1.00  0.00           H  
HETATM   59  H5  UNL     1       0.030   2.736  -0.472  1.00  0.00           H  
HETATM   60  H6  UNL     1      -2.201   0.701   1.420  1.00  0.00           H  
HETATM   61  H7  UNL     1      -0.488   1.068   1.346  1.00  0.00           H  
HETATM   62  H8  UNL     1      -2.095   0.543  -1.207  1.00  0.00           H  
HETATM   63  H9  UNL     1       1.199  -0.598  -0.046  1.00  0.00           H  
HETATM   64  H10 UNL     1       2.122   1.905   0.109  1.00  0.00           H  
HETATM   65  H11 UNL     1       1.538   2.928   2.247  1.00  0.00           H  
HETATM   66  H12 UNL     1       2.020   3.226   4.569  1.00  0.00           H  
HETATM   67  H13 UNL     1       5.744   0.221   4.253  1.00  0.00           H  
HETATM   68  H14 UNL     1       5.340  -0.158   1.864  1.00  0.00           H  
HETATM   69  H15 UNL     1       7.674  -1.564  -0.527  1.00  0.00           H  
HETATM   70  H16 UNL     1       9.710  -2.476  -2.767  1.00  0.00           H  
HETATM   71  H17 UNL     1       7.219  -3.166  -4.445  1.00  0.00           H  
HETATM   72  H18 UNL     1       3.988  -2.055  -5.115  1.00  0.00           H  
HETATM   73  H19 UNL     1       0.456  -1.324  -2.895  1.00  0.00           H  
HETATM   74  H20 UNL     1       1.982  -2.337  -0.732  1.00  0.00           H  
HETATM   75  H21 UNL     1      -1.363  -2.325  -2.072  1.00  0.00           H  
HETATM   76  H22 UNL     1      -0.625  -4.063  -1.000  1.00  0.00           H  
HETATM   77  H23 UNL     1      -1.090  -1.454   0.802  1.00  0.00           H  
HETATM   78  H24 UNL     1      -2.655  -2.211   1.658  1.00  0.00           H  
HETATM   79  H25 UNL     1      -2.965  -3.842   2.331  1.00  0.00           H  
HETATM   80  H26 UNL     1      -3.614  -6.215   2.366  1.00  0.00           H  
HETATM   81  H27 UNL     1      -2.410  -5.917   1.024  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.048  -5.941  -0.423  1.00  0.00           H  
HETATM   83  H29 UNL     1      -5.192  -4.445   2.975  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.556  -5.229   1.574  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.288  -2.182   3.117  1.00  0.00           H  
HETATM   86  H32 UNL     1      -7.308  -2.660   2.554  1.00  0.00           H  
HETATM   87  H33 UNL     1      -5.259  -1.488   0.190  1.00  0.00           H  
HETATM   88  H34 UNL     1      -4.007  -0.575   2.577  1.00  0.00           H  
HETATM   89  H35 UNL     1      -0.646   4.266   1.706  1.00  0.00           H  
HETATM   90  H36 UNL     1       1.040   5.726   0.602  1.00  0.00           H  
HETATM   91  H37 UNL     1      -1.219   6.475   0.899  1.00  0.00           H  
HETATM   92  H38 UNL     1      -0.034   5.771  -1.349  1.00  0.00           H  
HETATM   93  H39 UNL     1      -2.943   4.570   1.040  1.00  0.00           H  
HETATM   94  H40 UNL     1      -3.103   7.015   0.013  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   53   58
CONECT    3    4
CONECT    4    5   49   59
CONECT    5    6
CONECT    6    7   60   61
CONECT    7    8   36   62
CONECT    8    9
CONECT    9   10   32   63
CONECT   10   11
CONECT   11   12   12   30
CONECT   12   13   21
CONECT   13   14   14   20
CONECT   14   15   64
CONECT   15   16   16   65
CONECT   16   17   18
CONECT   17   66
CONECT   18   19   20   20
CONECT   19   67
CONECT   20   68
CONECT   21   22
CONECT   22   23   23   29
CONECT   23   24   69
CONECT   24   25   26   26
CONECT   25   70
CONECT   26   27   71
CONECT   27   28   29   29
CONECT   28   72
CONECT   29   30
CONECT   30   31   31
CONECT   32   33   34   73
CONECT   33   74
CONECT   34   35   36   75
CONECT   35   76
CONECT   36   37   77
CONECT   37   38
CONECT   38   39   47   78
CONECT   39   40
CONECT   40   41   43   79
CONECT   41   42   80   81
CONECT   42   82
CONECT   43   44   45   83
CONECT   44   84
CONECT   45   46   47   85
CONECT   46   86
CONECT   47   48   87
CONECT   48   88
CONECT   49   50   51   89
CONECT   50   90
CONECT   51   52   53   91
CONECT   52   92
CONECT   53   54   93
CONECT   54   94
END

HMDB0246640
     RDKit          3D
4(G)-alpha-Glucopyranosyl-rutin
 94 99  0  0  0  0  0  0  0  0999 V2000
   -3.1742    5.0019   -2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    4.1843   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    3.6542   -1.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.2336   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    2.4135    0.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    1.1115    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    0.2474   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.6345   -1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -0.2449   -1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.3869   -1.5944 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.1275   -1.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    0.0531   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7587    0.7737    0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.6337    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    2.2509    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204    1.9907    3.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    2.5923    4.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    1.1247    3.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    0.8408    4.2756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093    0.5213    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428   -0.5050   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984   -1.1728   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0834   -1.7207   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6100   -2.4341   -2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8951   -2.9862   -2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8593   -2.6194   -3.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   -2.0926   -3.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -2.3151   -4.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620   -1.3803   -2.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998   -0.8397   -2.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365   -0.9532   -3.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -1.5081   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789   -2.4908   -1.6192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666   -2.0836   -1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -3.2469   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897   -1.1730   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.5254   -0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2796   -2.1392    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -3.5378    0.3785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -4.2210    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -5.7112    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -6.2548    0.4698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -3.9849    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -4.6362    1.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -2.5400    2.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -2.3896    1.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6486   -1.6406    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -0.4093    1.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    4.4493    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695    4.7885    0.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2983    5.6177    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    6.0840   -1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    5.1257    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256    6.1624   -0.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1986   -0.5980   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5381    2.9279    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.2257    4.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7439    0.2205    4.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -0.1583    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6736   -1.5641   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097   -2.4764   -2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194   -3.1660   -4.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883   -2.0547   -5.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -1.3245   -2.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9822   -2.3366   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -2.3252   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -4.0633   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.4540    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -2.2114    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -3.8417    2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6139   -6.2145    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097   -5.9169    1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -5.9406   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -4.4446    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558   -5.2294    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -2.1821    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3083   -2.6602    2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589   -1.4880    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -0.5746    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    4.2660    1.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    5.7256    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193    6.4747    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338    5.7706   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9435    4.5699    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1025    7.0151    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4(g)-a-Glucopyranosyl-rutin	Generator
4(g)-Α-glucopyranosyl-rutin	Generator

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.662

Monoisotopic Molecular Weight

772.206208308

IUPAC Name

3-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-[(3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O21/c1-9-19(39)22(42)25(45)31(49-9)48-8-17-29(53-32-26(46)23(43)20(40)16(7-34)51-32)24(44)27(47)33(52-17)54-30-21(41)18-14(38)5-11(35)6-15(18)50-28(30)10-2-3-12(36)13(37)4-10/h2-6,9,16-17,19-20,22-27,29,31-40,42-47H,7-8H2,1H3

InChI Key

PFPQMWRASYNLMZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Oligosaccharide
Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	-0.56	ALOGPS
logP	-2.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.56 m³·mol⁻¹	ChemAxon
Polarizability	72.17 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	256.813	30932474
DeepCCS	[M-H]-	254.988	30932474
DeepCCS	[M-2H]-	288.599	30932474
DeepCCS	[M+Na]+	262.419	30932474
AllCCS	[M+H]+	254.3	32859911
AllCCS	[M+H-H2O]+	254.0	32859911
AllCCS	[M+NH4]+	254.5	32859911
AllCCS	[M+Na]+	254.5	32859911
AllCCS	[M-H]-	253.2	32859911
AllCCS	[M+Na-2H]-	257.0	32859911
AllCCS	[M+HCOO]-	261.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4(G)-alpha-Glucopyranosyl-rutin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	6161.9	Standard polar	33892256
4(G)-alpha-Glucopyranosyl-rutin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	6087.4	Standard non polar	33892256
4(G)-alpha-Glucopyranosyl-rutin	CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O	6985.7	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 - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-11-03	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 - 4(G)-alpha-Glucopyranosyl-rutin 10V, Positive-QTOF	splash10-0udi-0009000200-0beb8c5f0064cf6981c5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin 20V, Positive-QTOF	splash10-0ur0-0009000900-97e56086872ef552eae3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin 40V, Positive-QTOF	splash10-0udi-0009000000-58b2754f892c40f07699	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin 10V, Negative-QTOF	splash10-00di-0000000900-ec3d348581783841d73a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin 20V, Negative-QTOF	splash10-0fk9-0005000900-06a06e12d9d999109ccf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4(G)-alpha-Glucopyranosyl-rutin 40V, Negative-QTOF	splash10-0udi-0019000100-6b0b22c02d3a0356199c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

15987214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17831705

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4(G)-alpha-Glucopyranosyl-rutin (HMDB0246640)

MOL for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

3D MOL for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

3D SDF for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

3D-SDF for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

PDB for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

3D PDB for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

SMILES for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

INCHI for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

Structure for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

3D Structure for HMDB0246640 (4(G)-alpha-Glucopyranosyl-rutin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra