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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:44:23 UTC

Update Date

2021-09-24 10:44:23 UTC

HMDB ID

HMDB0304562

Secondary Accession Numbers

None

Metabolite Identification

Common Name

glutamine betaine

Description

Kaempferol 3-rhamnoside-7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Kaempferol 3-rhamnoside-7-glucoside.

Structure

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


  Mrv1652308141918262D          

 42 46  0  0  1  0            999 V2000
    1.4289   -4.1250    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
    2.8579    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    1.2375    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   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
    4.2868    0.8250    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   -1.6500    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
   -0.7145    2.0625    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
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  2  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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  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
    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
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   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
    0.0000   -2.4750    0.0000 O   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    3.3000    0.0000 O   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
    4.2868   -4.1250    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   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  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
   -1.4289    0.0000    0.0000 O   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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 20  1  0  0  0  0
 21 23  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  2  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 33 19  2  0  0  0  0
 34 20  1  0  0  0  0
 21 35  1  1  0  0  0
 22 36  1  1  0  0  0
 37 23  1  0  0  0  0
 38  9  1  0  0  0  0
 26 38  1  0  0  0  0
 39 12  1  0  0  0  0
 27 39  1  1  0  0  0
 40 14  1  0  0  0  0
 40 24  1  0  0  0  0
 41 15  1  0  0  0  0
 27 41  1  0  0  0  0
 42 25  1  0  0  0  0
 26 42  1  1  0  0  0
M  END

HMDB0304562
     RDKit          3D
glutamine betaine
 72 76  0  0  0  0  0  0  0  0999 V2000
    7.1897    1.7014    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    1.8703    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    0.9532    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    0.4600    1.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2299   -0.5748    0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.5196    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -0.2700   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -0.0383   -2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.3971   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -0.0233   -3.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7440   -4.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    1.0966   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.1063   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    0.7298   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.2251   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.4108   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.3534   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1321   -0.4765   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.4189   -0.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6560   -1.5219    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -1.4155    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9374   -0.3504    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -0.5867    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9823   -1.2787   -0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3222    0.0650   -0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342   -1.6014   -1.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5098   -2.7165   -1.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013   -0.3993   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    0.7835   -2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.7983    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.8614    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -1.1163    2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.6689    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.7233    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.9489    2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2650    2.4985 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2651   -1.3046    1.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.6767    3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.1886    3.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.0129    2.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4457    2.6708    3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6594    1.6645    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632    2.5858    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    2.8855    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    1.2317    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.0060   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   -0.3150   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    1.6552   -5.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.7159   -5.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8217   -1.9630   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2041    0.1625   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -1.6975   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191   -3.3784   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6094    0.8735   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -0.9437    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.1964    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6924    0.8382    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.0140    4.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.6370    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    2.2951    4.2276 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
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 13 14  2  0
  7 15  1  0
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 41  2  1  0
 35  6  1  0
 14  8  1  0
 34 16  1  0
 29 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  1
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
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 17 53  1  0
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 24 58  1  0
 25 59  1  1
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 27 61  1  6
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 29 63  1  0
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 31 65  1  0
 33 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END


  Mrv1652308141918262D          

 42 46  0  0  1  0            999 V2000
    1.4289   -4.1250    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
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    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    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 O   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    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 20  1  0  0  0  0
 21 23  1  0  0  0  0
 24 10  1  0  0  0  0
 25 19  1  0  0  0  0
 25 24  2  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  0  0  0  0
 28  8  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 17 31  1  1  0  0  0
 18 32  1  6  0  0  0
 33 19  2  0  0  0  0
 34 20  1  0  0  0  0
 21 35  1  1  0  0  0
 22 36  1  1  0  0  0
 37 23  1  0  0  0  0
 38  9  1  0  0  0  0
 26 38  1  0  0  0  0
 39 12  1  0  0  0  0
 27 39  1  1  0  0  0
 40 14  1  0  0  0  0
 40 24  1  0  0  0  0
 41 15  1  0  0  0  0
 27 41  1  0  0  0  0
 42 25  1  0  0  0  0
 26 42  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0304562

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1O[C@@H](OC2=C(OC3=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)C(O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20?,21-,22-,23?,26-,27+/m0/s1

> <INCHI_KEY>
MBLYALXOUBKFNE-QBEDIBAASA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.522

> <EXACT_MASS>
594.158470266

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
57.15721598931198

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.0624281009999996

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556776280178067

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083347060801687

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200408172593

> <JCHEM_POLAR_SURFACE_AREA>
245.2899999999999

> <JCHEM_REFRACTIVITY>
137.89529999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304562
     RDKit          3D
glutamine betaine
 72 76  0  0  0  0  0  0  0  0999 V2000
    7.1897    1.7014    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    1.8703    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    0.9532    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    0.4600    1.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2299   -0.5748    0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.5196    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -0.2700   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -0.0383   -2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.3971   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -0.0233   -3.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7440   -4.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    1.0966   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.1063   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    0.7298   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.2251   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.4108   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.3534   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.5478   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -0.4765   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.4189   -0.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6560   -1.5219    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -1.4155    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9374   -0.3504    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -0.5867    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9823   -1.2787   -0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3222    0.0650   -0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342   -1.6014   -1.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5098   -2.7165   -1.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013   -0.3993   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    0.7835   -2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.7983    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.8614    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -1.1163    2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.6689    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.7233    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.9489    2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2650    2.4985 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2651   -1.3046    1.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.6767    3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.1886    3.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.0129    2.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4457    2.6708    3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    0.8158    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    1.6645    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632    2.5858    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    2.8855    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    1.2317    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.0060   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   -0.3150   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    1.6552   -5.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.7159   -5.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    1.0416   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -0.1534   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165    0.5112   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0898   -2.3969    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9885   -0.3197    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7929    0.6533    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    0.1747    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217   -1.9630   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2041    0.1625   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -1.6975   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191   -3.3784   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736   -0.6120   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094    0.8735   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -0.9437    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.1964    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -0.7657    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -1.2546    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    0.8382    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.0140    4.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.6370    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    2.2951    4.2276 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 14  8  1  0
 34 16  1  0
 29 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  1
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 20 54  1  1
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  6
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -0.770   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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6   12   13                                                       
CONECT    7   12   14                                                       
CONECT    8   15   28                                                       
CONECT    9    1   17   38                                                  
CONECT   10    2    3   24                                                  
CONECT   11    4    5   29                                                  
CONECT   12    6    7   39                                                  
CONECT   13    6   16   30                                                  
CONECT   14    7   16   40                                                  
CONECT   15    8   18   41                                                  
CONECT   16   13   14   19                                                  
CONECT   17    9   20   31                                                  
CONECT   18   15   21   32                                                  
CONECT   19   16   25   33                                                  
CONECT   20   17   22   34                                                  
CONECT   21   18   23   35                                                  
CONECT   22   20   26   36                                                  
CONECT   23   21   27   37                                                  
CONECT   24   10   25   40                                                  
CONECT   25   19   24   42                                                  
CONECT   26   22   38   42                                                  
CONECT   27   23   39   41                                                  
CONECT   28    8                                                            
CONECT   29   11                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38    9   26                                                       
CONECT   39   12   27                                                       
CONECT   40   14   24                                                       
CONECT   41   15   27                                                       
CONECT   42   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0304562
HETATM    1  C1  UNL     1       7.190   1.701   1.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.709   1.870   1.249  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.927   0.953   0.564  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.881   0.460   1.276  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.230  -0.575   0.565  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.003  -0.520   0.017  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.766  -0.270  -1.292  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.817  -0.038  -2.252  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.116  -0.397  -2.157  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.025  -0.023  -3.112  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.678   0.744  -4.236  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.627   1.097  -5.171  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.357   1.106  -4.328  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.458   0.730  -3.374  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.498  -0.225  -1.742  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.544  -0.411  -0.982  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.817  -0.353  -1.505  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.937  -0.548  -0.683  1.00  0.00           C  
HETATM   19  O5  UNL     1      -4.132  -0.477  -1.333  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.413  -0.419  -0.814  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.656  -1.522   0.063  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.865  -1.415   0.690  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.937  -0.350   1.745  1.00  0.00           C  
HETATM   24  O7  UNL     1      -6.032  -0.587   2.757  1.00  0.00           O  
HETATM   25  C18 UNL     1      -7.982  -1.279  -0.347  1.00  0.00           C  
HETATM   26  O8  UNL     1      -8.322   0.065  -0.419  1.00  0.00           O  
HETATM   27  C19 UNL     1      -7.334  -1.601  -1.706  1.00  0.00           C  
HETATM   28  O9  UNL     1      -6.510  -2.717  -1.508  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.401  -0.399  -1.937  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.089   0.784  -2.044  1.00  0.00           O  
HETATM   31  C21 UNL     1      -2.791  -0.798   0.661  1.00  0.00           C  
HETATM   32  C22 UNL     1      -1.505  -0.861   1.191  1.00  0.00           C  
HETATM   33  O11 UNL     1      -1.408  -1.116   2.528  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.390  -0.669   0.366  1.00  0.00           C  
HETATM   35  C24 UNL     1       0.907  -0.723   0.864  1.00  0.00           C  
HETATM   36  O12 UNL     1       1.136  -0.949   2.046  1.00  0.00           O  
HETATM   37  C25 UNL     1       4.478  -0.265   2.499  1.00  0.00           C  
HETATM   38  O13 UNL     1       5.265  -1.305   1.948  1.00  0.00           O  
HETATM   39  C26 UNL     1       5.240   0.677   3.367  1.00  0.00           C  
HETATM   40  O14 UNL     1       6.520   0.189   3.645  1.00  0.00           O  
HETATM   41  C27 UNL     1       5.375   2.013   2.713  1.00  0.00           C  
HETATM   42  O15 UNL     1       6.446   2.671   3.329  1.00  0.00           O  
HETATM   43  H1  UNL     1       7.517   0.816   0.546  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.659   1.665   2.098  1.00  0.00           H  
HETATM   45  H3  UNL     1       7.663   2.586   0.579  1.00  0.00           H  
HETATM   46  H4  UNL     1       5.480   2.886   0.782  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.157   1.232   1.605  1.00  0.00           H  
HETATM   48  H6  UNL     1       4.428  -1.006  -1.299  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.086  -0.315  -3.042  1.00  0.00           H  
HETATM   50  H8  UNL     1       5.349   1.655  -5.975  1.00  0.00           H  
HETATM   51  H9  UNL     1       3.059   1.716  -5.200  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.408   1.042  -3.478  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.913  -0.153  -2.569  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.516   0.511  -0.192  1.00  0.00           H  
HETATM   55  H13 UNL     1      -7.090  -2.397   1.194  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.989  -0.320   2.167  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.793   0.653   1.325  1.00  0.00           H  
HETATM   58  H16 UNL     1      -5.489   0.175   2.999  1.00  0.00           H  
HETATM   59  H17 UNL     1      -8.822  -1.963  -0.141  1.00  0.00           H  
HETATM   60  H18 UNL     1      -9.204   0.163  -0.845  1.00  0.00           H  
HETATM   61  H19 UNL     1      -8.065  -1.698  -2.492  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.019  -3.378  -0.945  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.874  -0.612  -2.900  1.00  0.00           H  
HETATM   64  H22 UNL     1      -7.609   0.873  -2.868  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.682  -0.944   1.268  1.00  0.00           H  
HETATM   66  H24 UNL     1      -0.629  -1.196   3.077  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.711  -0.766   3.110  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.289  -1.255   0.986  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.692   0.838   4.346  1.00  0.00           H  
HETATM   70  H28 UNL     1       6.559   0.014   4.614  1.00  0.00           H  
HETATM   71  H29 UNL     1       4.467   2.637   2.794  1.00  0.00           H  
HETATM   72  H30 UNL     1       6.585   2.295   4.228  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   41   46
CONECT    3    4
CONECT    4    5   37   47
CONECT    5    6
CONECT    6    7    7   35
CONECT    7    8   15
CONECT    8    9    9   14
CONECT    9   10   48
CONECT   10   11   11   49
CONECT   11   12   13
CONECT   12   50
CONECT   13   14   14   51
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   53
CONECT   18   19   31   31
CONECT   19   20
CONECT   20   21   29   54
CONECT   21   22
CONECT   22   23   25   55
CONECT   23   24   56   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   63
CONECT   30   64
CONECT   31   32   65
CONECT   32   33   34   34
CONECT   33   66
CONECT   34   35
CONECT   35   36   36
CONECT   37   38   39   67
CONECT   38   68
CONECT   39   40   41   69
CONECT   40   70
CONECT   41   42   71
CONECT   42   72
END

HMDB0304562
     RDKit          3D
glutamine betaine
 72 76  0  0  0  0  0  0  0  0999 V2000
    7.1897    1.7014    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091    1.8703    1.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9273    0.9532    0.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    0.4600    1.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2299   -0.5748    0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -0.5196    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663   -0.2700   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171   -0.0383   -2.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -0.3971   -2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -0.0233   -3.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7440   -4.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    1.0966   -5.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    1.1063   -4.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    0.7298   -3.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -0.2251   -1.7421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.4108   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166   -0.3534   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -0.5478   -0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -0.4765   -1.3333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4129   -0.4189   -0.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6560   -1.5219    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -1.4155    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9374   -0.3504    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0319   -0.5867    2.7567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9823   -1.2787   -0.3472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3222    0.0650   -0.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3342   -1.6014   -1.7061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5098   -2.7165   -1.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4013   -0.3993   -1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    0.7835   -2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -0.7983    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.8614    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080   -1.1163    2.5278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -0.6689    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -0.7233    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361   -0.9489    2.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -0.2650    2.4985 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2651   -1.3046    1.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.6767    3.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5201    0.1886    3.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.0129    2.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4457    2.6708    3.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    0.8158    0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6594    1.6645    2.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6632    2.5858    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    2.8855    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    1.2317    1.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -1.0060   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860   -0.3150   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3488    1.6552   -5.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585    1.7159   -5.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076    1.0416   -3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -0.1534   -2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165    0.5112   -0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0898   -2.3969    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9885   -0.3197    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7929    0.6533    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887    0.1747    2.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8217   -1.9630   -0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2041    0.1625   -0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0649   -1.6975   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191   -3.3784   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8736   -0.6120   -2.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6094    0.8735   -2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -0.9437    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.1964    3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111   -0.7657    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892   -1.2546    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    0.8382    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    0.0140    4.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    2.6370    2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853    2.2951    4.2276 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  2  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41  2  1  0
 35  6  1  0
 14  8  1  0
 34 16  1  0
 29 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  4 47  1  1
  9 48  1  0
 10 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 17 53  1  0
 20 54  1  1
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  6
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 33 66  1  0
 37 67  1  1
 38 68  1  0
 39 69  1  0
 40 70  1  0
 41 71  1  6
 42 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.522

Monoisotopic Molecular Weight

594.158470266

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1O[C@@H](OC2=C(OC3=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)C(O)[C@H]1O

InChI Identifier

InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)42-25-19(33)16-13(30)6-12(39-27-23(37)21(35)18(32)15(8-28)41-27)7-14(16)40-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9?,15?,17-,18+,20?,21-,22-,23?,26-,27+/m0/s1

InChI Key

MBLYALXOUBKFNE-QBEDIBAASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111864 )

Ontology

Not Available

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

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	-0.17	ALOGPS
logP	-1.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.9 m³·mol⁻¹	ChemAxon
Polarizability	57.16 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	230.366	32859911
AllCCS	[M+H-H2O]+	229.055	32859911
AllCCS	[M+Na]+	231.877	32859911
AllCCS	[M+NH4]+	231.545	32859911
AllCCS	[M-H]-	224.957	32859911
AllCCS	[M+Na-2H]-	227.003	32859911
AllCCS	[M+HCOO]-	229.391	32859911
DeepCCS	[M+H]+	228.086	30932474
DeepCCS	[M-H]-	226.152	30932474
DeepCCS	[M-2H]-	259.617	30932474
DeepCCS	[M+Na]+	233.827	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine betaine 10V, Positive-QTOF	splash10-001j-0000940000-a7ca93acc736798f1aac	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine betaine 20V, Positive-QTOF	splash10-001i-0000910000-7721621a29cfefcbdbee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine betaine 40V, Positive-QTOF	splash10-001i-0000900000-509ee28ef47ce2bd195a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine betaine 10V, Negative-QTOF	splash10-0006-0000090000-9626f22ee0f981e0ff78	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine betaine 20V, Negative-QTOF	splash10-000x-0000590000-0656d5079457e0e10913	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine betaine 40V, Negative-QTOF	splash10-001i-0000910000-54fefd6608a9ce15d6c9	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093501

KNApSAcK ID

C00005188

Chemspider ID

24844606

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258934

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

Not Available

Showing metabocard for glutamine betaine (HMDB0304562)

MOL for HMDB0304562 (glutamine betaine)

3D MOL for HMDB0304562 (glutamine betaine)

3D SDF for HMDB0304562 (glutamine betaine)

3D-SDF for HMDB0304562 (glutamine betaine)

PDB for HMDB0304562 (glutamine betaine)

3D PDB for HMDB0304562 (glutamine betaine)

SMILES for HMDB0304562 (glutamine betaine)

INCHI for HMDB0304562 (glutamine betaine)

Structure for HMDB0304562 (glutamine betaine)

3D Structure for HMDB0304562 (glutamine betaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra