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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:43:58 UTC

Update Date

2021-09-24 10:43:58 UTC

HMDB ID

HMDB0304561

Secondary Accession Numbers

None

Metabolite Identification

Common Name

glutamic acid betaine

Description

glutamic acid betaine belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. glutamic acid betaine has been detected, but not quantified in, several different foods, such as millets (Panicum miliaceum), ryes (Secale cereale), annual wild rice (Zizania aquatica), cereals and cereal products, and barleys (Hordeum vulgare). This could make glutamic acid betaine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on glutamic acid betaine.

Structure

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

  Mrv1652308141918262D          

 42 46  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    4.2868    0.8250    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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    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
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 21 41  1  0  0  0  0
 41 30  1  0  0  0  0
 42 28  1  0  0  0  0
 42 31  1  0  0  0  0
M  END

HMDB0304561
     RDKit          3D
glutamic acid betaine
 76 80  0  0  0  0  0  0  0  0999 V2000
   -6.6291    1.6037    3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652308141918262D          

 42 46  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 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
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  5  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 12  1  6  0  0  0
 23 17  2  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 17  1  0  0  0  0
 28 18  2  0  0  0  0
 29 18  1  0  0  0  0
 29 22  2  0  0  0  0
 27 30  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 10  1  0  0  0  0
 32 12  1  0  0  0  0
 33 20  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  2  0  0  0  0
 25 36  1  1  0  0  0
 26 37  1  6  0  0  0
 27 38  1  1  0  0  0
 39 13  1  0  0  0  0
 39 29  1  0  0  0  0
 40 15  1  0  0  0  0
 40 30  1  0  0  0  0
 21 41  1  0  0  0  0
 41 30  1  0  0  0  0
 42 28  1  0  0  0  0
 42 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304561

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC=C(C2=O)C1=C(O)C=C(OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O11/c1-14(2)5-7-18-28-17(9-10-31(3,4)42-28)23(34)22-24(35)19(13-39-29(18)22)16-8-6-15(11-20(16)33)40-30-27(38)26(37)25(36)21(12-32)41-30/h5-6,8-11,13,21,25-27,30,32-34,36-38H,7,12H2,1-4H3/t21-,25-,26+,27-,30?/m0/s1

> <INCHI_KEY>
SMNRYOJOGLARRH-YYUPDQRMSA-N

> <FORMULA>
C31H34O11

> <MOLECULAR_WEIGHT>
582.602

> <EXACT_MASS>
582.210111915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.36340840059272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.437994697666666

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.551172473950459

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.186578352698173

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437225725

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999995

> <JCHEM_REFRACTIVITY>
152.46350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)pyrano[3,2-g]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304561
     RDKit          3D
glutamic acid betaine
 76 80  0  0  0  0  0  0  0  0999 V2000
   -6.6291    1.6037    3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3588    1.6485    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.8441    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.5342    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.5637    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    0.2696   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109   -0.8848   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529   -2.0574   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -2.0943   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -3.2579   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.9401   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.9120   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.9778   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.2339   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.2127   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.2644   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.2831   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.1971   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    0.1674   -1.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    0.6279   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    1.3961   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322    1.5428   -0.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1847    2.9812   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    3.1791   -2.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0406    1.1809    0.5038 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3675    0.7766    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717    0.0731    1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2645    0.5436    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619   -0.5585   -0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2478   -1.0734   -1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.6593   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.6748    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.1625    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.3689   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    1.3660   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    0.2631   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -3.2312   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011   -3.1682   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022   -1.9275   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320   -1.6580   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222   -2.1727    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -0.8449   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.8132    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784    1.3590    3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202    2.5868    4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2928    2.4054    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3074    2.4446    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0269    0.8908    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.4073    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    1.6876   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    2.4056    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -4.1603   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -0.6359   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.6511   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    1.2216    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035    0.9347   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177    3.1308   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    3.6712   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    2.3440   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202    2.0629    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3763   -0.2222    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510   -0.7355    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    0.0964    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -1.2524    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -2.0617   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    1.0557    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    1.1450    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.3056   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -4.1885   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692   -4.1121   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0825   -1.2563   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5186   -2.6196   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701   -0.9219   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6138   -1.5574    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923   -1.9184    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9913   -3.2487    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  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  1  0
 31 32  2  0
 32 33  1  0
 14 34  2  0
 34 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 36  6  1  0
 42  7  1  0
 36 11  2  0
 32 15  1  0
 29 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
 10 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 22 56  1  6
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  1
 28 63  1  0
 29 64  1  1
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 37 69  1  0
 38 70  1  0
 40 71  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  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       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.186   0.267   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.196  -1.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   1.540   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.336   3.850   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       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   31                                                            
CONECT    4   31                                                            
CONECT    5    7   14                                                       
CONECT    6    8   15                                                       
CONECT    7    5   18                                                       
CONECT    8    6   16                                                       
CONECT    9   10   17                                                       
CONECT   10    9   31                                                       
CONECT   11   15   20                                                       
CONECT   12   21   32                                                       
CONECT   13   19   39                                                       
CONECT   14    1    2    5                                                  
CONECT   15    6   11   40                                                  
CONECT   16    8   19   20                                                  
CONECT   17    9   23   28                                                  
CONECT   18    7   28   29                                                  
CONECT   19   13   16   24                                                  
CONECT   20   11   16   33                                                  
CONECT   21   12   25   41                                                  
CONECT   22   23   24   29                                                  
CONECT   23   17   22   34                                                  
CONECT   24   19   22   35                                                  
CONECT   25   21   26   36                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   30   38                                                  
CONECT   28   17   18   42                                                  
CONECT   29   18   22   39                                                  
CONECT   30   27   40   41                                                  
CONECT   31    3    4   10   42                                             
CONECT   32   12                                                            
CONECT   33   20                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   13   29                                                       
CONECT   40   15   30                                                       
CONECT   41   21   30                                                       
CONECT   42   28   31                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0304561
HETATM    1  C1  UNL     1      -6.629   1.604   3.647  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.359   1.649   2.154  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.508   1.844   1.245  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.141   1.534   1.680  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.791   1.564   0.235  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.129   0.270  -0.109  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.911  -0.885  -0.282  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.253  -2.057  -0.608  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.895  -2.094  -0.757  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.230  -3.258  -1.082  1.00  0.00           O  
HETATM   11  C10 UNL     1      -2.153  -0.940  -0.580  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.785  -0.912  -0.713  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.171  -1.978  -1.011  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.014   0.234  -0.537  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.424   0.213  -0.731  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.975  -0.264  -1.922  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.313  -0.283  -2.187  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.232   0.197  -1.231  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.571   0.167  -1.519  1.00  0.00           O  
HETATM   20  C17 UNL     1       6.574   0.628  -0.693  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.474   1.396  -1.357  1.00  0.00           O  
HETATM   22  C18 UNL     1       8.732   1.543  -0.912  1.00  0.00           C  
HETATM   23  C19 UNL     1       9.185   2.981  -1.183  1.00  0.00           C  
HETATM   24  O5  UNL     1       9.116   3.179  -2.561  1.00  0.00           O  
HETATM   25  C20 UNL     1       9.041   1.181   0.504  1.00  0.00           C  
HETATM   26  O6  UNL     1      10.367   0.777   0.596  1.00  0.00           O  
HETATM   27  C21 UNL     1       8.172   0.073   1.033  1.00  0.00           C  
HETATM   28  O7  UNL     1       7.264   0.544   1.976  1.00  0.00           O  
HETATM   29  C22 UNL     1       7.362  -0.558  -0.084  1.00  0.00           C  
HETATM   30  O8  UNL     1       8.248  -1.073  -1.009  1.00  0.00           O  
HETATM   31  C23 UNL     1       3.726   0.659  -0.081  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.344   0.675   0.185  1.00  0.00           C  
HETATM   33  O9  UNL     1       1.889   1.163   1.401  1.00  0.00           O  
HETATM   34  C25 UNL     1      -0.715   1.369  -0.216  1.00  0.00           C  
HETATM   35  O10 UNL     1      -2.042   1.366  -0.081  1.00  0.00           O  
HETATM   36  C26 UNL     1      -2.761   0.263  -0.251  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.104  -3.231  -0.773  1.00  0.00           C  
HETATM   38  C28 UNL     1      -6.401  -3.168  -0.619  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.102  -1.928  -0.271  1.00  0.00           C  
HETATM   40  C30 UNL     1      -8.232  -1.658  -1.271  1.00  0.00           C  
HETATM   41  C31 UNL     1      -7.722  -2.173   1.113  1.00  0.00           C  
HETATM   42  O11 UNL     1      -6.264  -0.845  -0.134  1.00  0.00           O  
HETATM   43  H1  UNL     1      -5.980   0.813   4.082  1.00  0.00           H  
HETATM   44  H2  UNL     1      -7.678   1.359   3.825  1.00  0.00           H  
HETATM   45  H3  UNL     1      -6.320   2.587   4.061  1.00  0.00           H  
HETATM   46  H4  UNL     1      -7.293   2.405   0.333  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.307   2.445   1.766  1.00  0.00           H  
HETATM   48  H6  UNL     1      -8.027   0.891   0.968  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.338   1.407   2.437  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.634   1.688  -0.442  1.00  0.00           H  
HETATM   51  H9  UNL     1      -4.075   2.406   0.020  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.610  -4.160  -1.241  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.262  -0.636  -2.663  1.00  0.00           H  
HETATM   54  H12 UNL     1       3.739  -0.651  -3.103  1.00  0.00           H  
HETATM   55  H13 UNL     1       6.174   1.222   0.151  1.00  0.00           H  
HETATM   56  H14 UNL     1       9.403   0.935  -1.593  1.00  0.00           H  
HETATM   57  H15 UNL     1      10.218   3.131  -0.800  1.00  0.00           H  
HETATM   58  H16 UNL     1       8.495   3.671  -0.653  1.00  0.00           H  
HETATM   59  H17 UNL     1       9.471   2.344  -2.986  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.920   2.063   1.156  1.00  0.00           H  
HETATM   61  H19 UNL     1      10.376  -0.222   0.477  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.751  -0.736   1.507  1.00  0.00           H  
HETATM   63  H21 UNL     1       6.396   0.096   1.874  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.597  -1.252   0.278  1.00  0.00           H  
HETATM   65  H23 UNL     1       8.305  -2.062  -0.983  1.00  0.00           H  
HETATM   66  H24 UNL     1       4.356   1.056   0.740  1.00  0.00           H  
HETATM   67  H25 UNL     1       0.913   1.145   1.608  1.00  0.00           H  
HETATM   68  H26 UNL     1      -0.160   2.306  -0.068  1.00  0.00           H  
HETATM   69  H27 UNL     1      -4.608  -4.189  -1.036  1.00  0.00           H  
HETATM   70  H28 UNL     1      -6.969  -4.112  -0.766  1.00  0.00           H  
HETATM   71  H29 UNL     1      -9.082  -1.256  -0.696  1.00  0.00           H  
HETATM   72  H30 UNL     1      -8.519  -2.620  -1.694  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.870  -0.922  -1.986  1.00  0.00           H  
HETATM   74  H32 UNL     1      -8.614  -1.557   1.266  1.00  0.00           H  
HETATM   75  H33 UNL     1      -6.992  -1.918   1.911  1.00  0.00           H  
HETATM   76  H34 UNL     1      -7.991  -3.249   1.245  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4    4
CONECT    3   46   47   48
CONECT    4    5   49
CONECT    5    6   50   51
CONECT    6    7    7   36
CONECT    7    8   42
CONECT    8    9    9   37
CONECT    9   10   11
CONECT   10   52
CONECT   11   12   36   36
CONECT   12   13   13   14
CONECT   14   15   34   34
CONECT   15   16   16   32
CONECT   16   17   53
CONECT   17   18   18   54
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   55
CONECT   21   22
CONECT   22   23   25   56
CONECT   23   24   57   58
CONECT   24   59
CONECT   25   26   27   60
CONECT   26   61
CONECT   27   28   29   62
CONECT   28   63
CONECT   29   30   64
CONECT   30   65
CONECT   31   32   32   66
CONECT   32   33
CONECT   33   67
CONECT   34   35   68
CONECT   35   36
CONECT   37   38   38   69
CONECT   38   39   70
CONECT   39   40   41   42
CONECT   40   71   72   73
CONECT   41   74   75   76
END

HMDB0304561
     RDKit          3D
glutamic acid betaine
 76 80  0  0  0  0  0  0  0  0999 V2000
   -6.6291    1.6037    3.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3588    1.6485    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5079    1.8441    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    1.5342    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    1.5637    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    0.2696   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9109   -0.8848   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2529   -2.0574   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -2.0943   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -3.2579   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529   -0.9401   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.9120   -0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -1.9778   -1.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.2339   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.2127   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.2644   -1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -0.2831   -2.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    0.1971   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5713    0.1674   -1.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736    0.6279   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4739    1.3961   -1.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7322    1.5428   -0.9120 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1847    2.9812   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1155    3.1791   -2.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0406    1.1809    0.5038 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3675    0.7766    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1717    0.0731    1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2645    0.5436    1.9756 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619   -0.5585   -0.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2478   -1.0734   -1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.6593   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.6748    0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.1625    1.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.3689   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416    1.3660   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613    0.2631   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -3.2312   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011   -3.1682   -0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1022   -1.9275   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320   -1.6580   -1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7222   -2.1727    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645   -0.8449   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.8132    4.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6784    1.3590    3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3202    2.5868    4.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2928    2.4054    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3074    2.4446    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0269    0.8908    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.4073    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    1.6876   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0753    2.4056    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -4.1603   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -0.6359   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387   -0.6511   -3.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    1.2216    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035    0.9347   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2177    3.1308   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    3.6712   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    2.3440   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9202    2.0629    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3763   -0.2222    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510   -0.7355    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    0.0964    1.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5967   -1.2524    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046   -2.0617   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3558    1.0557    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    1.1450    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1604    2.3056   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -4.1885   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9692   -4.1121   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0825   -1.2563   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5186   -2.6196   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8701   -0.9219   -1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6138   -1.5574    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9923   -1.9184    1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9913   -3.2487    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  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  1  0
 31 32  2  0
 32 33  1  0
 14 34  2  0
 34 35  1  0
 35 36  1  0
  8 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 36  6  1  0
 42  7  1  0
 36 11  2  0
 32 15  1  0
 29 20  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
 10 52  1  0
 16 53  1  0
 17 54  1  0
 20 55  1  0
 22 56  1  6
 23 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  1
 26 61  1  0
 27 62  1  1
 28 63  1  0
 29 64  1  1
 30 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
 37 69  1  0
 38 70  1  0
 40 71  1  0
 40 72  1  0
 40 73  1  0
 41 74  1  0
 41 75  1  0
 41 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glutamate betaine	Generator

Chemical Formula

C₃₁H₃₄O₁₁

Average Molecular Weight

582.602

Monoisotopic Molecular Weight

582.210111915

IUPAC Name

5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one

Traditional Name

5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)pyrano[3,2-g]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC=C(C2=O)C1=C(O)C=C(OC2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C=C1

InChI Identifier

InChI=1S/C31H34O11/c1-14(2)5-7-18-28-17(9-10-31(3,4)42-28)23(34)22-24(35)19(13-39-29(18)22)16-8-6-15(11-20(16)33)40-30-27(38)26(37)25(36)21(12-32)41-30/h5-6,8-11,13,21,25-27,30,32-34,36-38H,7,12H2,1-4H3/t21-,25-,26+,27-,30?/m0/s1

InChI Key

SMNRYOJOGLARRH-YYUPDQRMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

6-prenylated isoflavanone
Isoflavonoid-4p-o-glycoside
Isoflavonoid o-glycoside
Hydroxyisoflavonoid
Isoflavone
Phenolic glycoside
Pyranochromene
2,2-dimethyl-1-benzopyran
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304561)

Food

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	2.77	ALOGPS
logP	3.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.46 m³·mol⁻¹	ChemAxon
Polarizability	61.36 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]+	236.387	32859911
AllCCS	[M+H-H2O]+	234.976	32859911
AllCCS	[M+Na]+	238.025	32859911
AllCCS	[M+NH4]+	237.664	32859911
AllCCS	[M-H]-	233.532	32859911
AllCCS	[M+Na-2H]-	235.714	32859911
AllCCS	[M+HCOO]-	238.257	32859911
DeepCCS	[M+H]+	221.445	30932474
DeepCCS	[M-H]-	219.62	30932474
DeepCCS	[M-2H]-	253.123	30932474
DeepCCS	[M+Na]+	227.137	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 - glutamic acid betaine 10V, Positive-QTOF	splash10-00si-0003690000-1d04c2ac53a9c4e58e59	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamic acid betaine 20V, Positive-QTOF	splash10-014i-0109210000-ffc6fe5ecef3c97397eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamic acid betaine 40V, Positive-QTOF	splash10-052b-5409810000-6ca8e62df14167e2da18	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamic acid betaine 10V, Negative-QTOF	splash10-001i-0000190000-b5a0cd60f7106b6a9def	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamic acid betaine 20V, Negative-QTOF	splash10-0159-4100890000-60b294a9e46d76259a0d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamic acid betaine 40V, Negative-QTOF	splash10-0ug0-1019610000-f16f084d9e4ba2f2ff2d	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

FDB093500

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

157010302

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 glutamic acid betaine (HMDB0304561)

MOL for HMDB0304561 (glutamic acid betaine)

3D MOL for HMDB0304561 (glutamic acid betaine)

3D SDF for HMDB0304561 (glutamic acid betaine)

3D-SDF for HMDB0304561 (glutamic acid betaine)

PDB for HMDB0304561 (glutamic acid betaine)

3D PDB for HMDB0304561 (glutamic acid betaine)

SMILES for HMDB0304561 (glutamic acid betaine)

INCHI for HMDB0304561 (glutamic acid betaine)

Structure for HMDB0304561 (glutamic acid betaine)

3D Structure for HMDB0304561 (glutamic acid betaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra