Hmdb loader

Showing metabocard for Rebaudioside E (HMDB0034946)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:52:39 UTC
Update Date2022-03-07 02:54:17 UTC
HMDB IDHMDB0034946
Secondary Accession Numbers
  • HMDB34946
Metabolite Identification
Common NameRebaudioside E
DescriptionRebaudioside E belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Based on a literature review a significant number of articles have been published on Rebaudioside E.
Structure
Data?1563862640
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034946 (Rebaudioside E)


  Mrv0541 05061308092D          

 67 74  0  0  0  0            999 V2000
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0034946 (Rebaudioside E)

HMDB0034946
     RDKit          3D
Rebaudioside E
137144  0  0  0  0  0  0  0  0999 V2000
    3.8148   -2.4449   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -1.4838   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.6921   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.3854    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    0.6716   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.0537   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.9117   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6071    2.3004   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8109    1.7408   -2.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593    1.2526   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539    1.5889    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.1345    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -2.7057   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034946 (Rebaudioside E)


  Mrv0541 05061308092D          

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M  END
> <DATABASE_ID>
HMDB0034946

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3

> <INCHI_KEY>
RLLCWNUIHGPAJY-UHFFFAOYSA-N

> <FORMULA>
C44H70O23

> <MOLECULAR_WEIGHT>
967.0128

> <EXACT_MASS>
966.430788546

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
99.18926241797244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-3.9320440309999984

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.28980738317329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841370168477596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486749316154388

> <JCHEM_POLAR_SURFACE_AREA>
374.1300000000001

> <JCHEM_REFRACTIVITY>
218.5628000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034946 (Rebaudioside E)

HMDB0034946
     RDKit          3D
Rebaudioside E
137144  0  0  0  0  0  0  0  0999 V2000
    3.8148   -2.4449   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -1.4838   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -0.6921   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.3854    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    0.6716   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.0537   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076   -0.9117   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3750   -1.7074   -1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.8178   -3.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -2.0662   -1.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -3.3131   -1.5060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -1.2188   -1.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1569   -1.6778   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9501   -1.2907   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2575   -1.7474   -2.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3737   -3.2331   -2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652   -3.5991   -3.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8883   -1.3955   -0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9985    0.0060   -0.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0222   -1.7963    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5913   -1.3334    1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543   -1.1373    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8781    0.2402    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487    0.9210    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    1.6386    1.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990    2.9199    1.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7067    3.1529    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4945    2.3637    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800    3.5521    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9554    3.8237   -0.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8400    2.7964   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4574    2.1321   -1.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799    1.8022    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634    2.5086    1.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -2.9035   -2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -3.7929   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -3.1587    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1236   -1.7043    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.2294    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -1.6666    0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -1.9706    1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635   -2.1260    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.0269    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -0.6851    1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.3478    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    1.2821    2.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395    0.7508    3.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    1.9259    4.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999    1.4773    5.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8136   -0.3400    3.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342   -1.2236    4.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186   -1.0782    1.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001   -1.7227    1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133   -0.1795    0.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.9610    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4484    1.1784   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    2.3852   -1.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.7914   -2.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.3048   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407    4.8565   -1.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6071    2.3004   -2.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    1.0889   -3.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5402    2.1833   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8109    1.7408   -2.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9593    1.2526   -0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3539    1.5889    0.6987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.1345    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7733   -2.7057   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -2.9947    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.2833   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657    0.2625   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4605    1.2297    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    1.4176   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -0.3690   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266    0.9127   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.2604   -0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -1.3420   -3.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    0.1615   -2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.7739   -3.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076   -2.7915   -1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8510   -1.2496   -2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8206   -3.8304   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4462   -3.5016   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0729   -3.9830   -3.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8882   -1.8750   -0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8571    0.4103   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8163   -2.8863    0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5343   -2.0680    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9423   -1.3728    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    0.1460    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7314    3.5364    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8429    2.9369    3.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9531    4.2191    1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1711    2.9056    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3535    4.5816    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1848    3.0532   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3635    1.2475   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0034946 (Rebaudioside E)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.081   1.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.478   3.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.305  -0.995   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.468   3.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.354  -0.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.934   4.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.964   3.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.932   1.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.844  -0.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.356   4.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.762   0.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.187  -0.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.952  10.547   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.594  -6.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.949   8.553   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.888   0.086   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.040   9.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.660  -5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.574   7.861   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.953   1.625   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.415   8.317   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.025  -4.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.286   8.705   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.654   2.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.503   6.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.089   8.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.288   1.739   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.215   5.935   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.791  -2.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.177   6.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.223   0.200   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.840   6.627   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.426  -2.763   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.110   5.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.552  -0.028   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.577  11.240   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      11.228  -7.379   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.037  10.091   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.319   2.337   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.703   9.162   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.325  -5.242   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.374  10.243   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.720   3.990   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.878   6.087   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      15.456  -2.165   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.377   8.858   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.989   2.565   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -4.303   4.397   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      15.522  -0.626   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -2.752   8.165   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.360  -4.301   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.486   6.323   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.857  -0.512   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.553   5.783   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   41                                                            
CONECT    3   42                                                            
CONECT    4    7    8                                                       
CONECT    5    9   22                                                       
CONECT    6   10   23                                                       
CONECT    7    4   41                                                       
CONECT    8    4   42                                                       
CONECT    9    5   43                                                       
CONECT   10    6   44                                                       
CONECT   11   17   43                                                       
CONECT   12   18   45                                                       
CONECT   13   19   46                                                       
CONECT   14   20   47                                                       
CONECT   15   21   48                                                       
CONECT   16   43   44                                                       
CONECT   17    1   11   44                                                  
CONECT   18   12   24   60                                                  
CONECT   19   13   25   61                                                  
CONECT   20   14   26   62                                                  
CONECT   21   15   27   63                                                  
CONECT   22    5   41   42                                                  
CONECT   23    6   41   43                                                  
CONECT   24   18   28   49                                                  
CONECT   25   19   29   50                                                  
CONECT   26   20   30   51                                                  
CONECT   27   21   31   52                                                  
CONECT   28   24   32   53                                                  
CONECT   29   25   33   54                                                  
CONECT   30   26   34   55                                                  
CONECT   31   27   35   56                                                  
CONECT   32   28   36   57                                                  
CONECT   33   29   37   58                                                  
CONECT   34   30   38   64                                                  
CONECT   35   31   39   65                                                  
CONECT   36   32   60   64                                                  
CONECT   37   33   61   65                                                  
CONECT   38   34   62   66                                                  
CONECT   39   35   63   67                                                  
CONECT   40   42   59   66                                                  
CONECT   41    2    7   22   23                                             
CONECT   42    3    8   22   40                                             
CONECT   43    9   11   16   23                                             
CONECT   44   10   16   17   67                                             
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   31                                                            
CONECT   57   32                                                            
CONECT   58   33                                                            
CONECT   59   40                                                            
CONECT   60   18   36                                                       
CONECT   61   19   37                                                       
CONECT   62   20   38                                                       
CONECT   63   21   39                                                       
CONECT   64   34   36                                                       
CONECT   65   35   37                                                       
CONECT   66   38   40                                                       
CONECT   67   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END
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3D PDB for HMDB0034946 (Rebaudioside E)

COMPND    HMDB0034946
HETATM    1  C1  UNL     1       3.815  -2.445  -0.572  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.031  -1.484  -0.118  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.061  -0.692  -0.922  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.023  -0.385   0.173  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.108   0.672  -0.329  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.760   0.054  -1.400  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.708  -0.912  -0.749  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.375  -1.707  -1.834  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.400  -0.818  -3.091  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.776  -2.066  -1.592  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.056  -3.313  -1.506  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.844  -1.219  -1.445  1.00  0.00           O  
HETATM   13  C11 UNL     1      -6.157  -1.678  -1.211  1.00  0.00           C  
HETATM   14  O3  UNL     1      -6.950  -1.291  -2.295  1.00  0.00           O  
HETATM   15  C12 UNL     1      -8.257  -1.747  -2.153  1.00  0.00           C  
HETATM   16  C13 UNL     1      -8.374  -3.233  -2.385  1.00  0.00           C  
HETATM   17  O4  UNL     1      -7.965  -3.599  -3.664  1.00  0.00           O  
HETATM   18  C14 UNL     1      -8.888  -1.395  -0.846  1.00  0.00           C  
HETATM   19  O5  UNL     1      -8.998   0.006  -0.812  1.00  0.00           O  
HETATM   20  C15 UNL     1      -8.022  -1.796   0.321  1.00  0.00           C  
HETATM   21  O6  UNL     1      -8.591  -1.333   1.497  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.654  -1.137   0.084  1.00  0.00           C  
HETATM   23  O7  UNL     1      -6.878   0.240   0.048  1.00  0.00           O  
HETATM   24  C17 UNL     1      -6.149   0.921   1.014  1.00  0.00           C  
HETATM   25  O8  UNL     1      -6.854   1.639   1.911  1.00  0.00           O  
HETATM   26  C18 UNL     1      -7.199   2.920   1.665  1.00  0.00           C  
HETATM   27  C19 UNL     1      -8.707   3.153   1.922  1.00  0.00           C  
HETATM   28  O9  UNL     1      -9.494   2.364   1.122  1.00  0.00           O  
HETATM   29  C20 UNL     1      -6.780   3.552   0.390  1.00  0.00           C  
HETATM   30  O10 UNL     1      -7.955   3.824  -0.356  1.00  0.00           O  
HETATM   31  C21 UNL     1      -5.840   2.796  -0.469  1.00  0.00           C  
HETATM   32  O11 UNL     1      -6.457   2.132  -1.525  1.00  0.00           O  
HETATM   33  C22 UNL     1      -5.080   1.802   0.384  1.00  0.00           C  
HETATM   34  O12 UNL     1      -4.463   2.509   1.401  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.543  -2.904  -2.222  1.00  0.00           C  
HETATM   36  C24 UNL     1      -1.366  -3.793  -1.043  1.00  0.00           C  
HETATM   37  C25 UNL     1      -1.540  -3.159   0.289  1.00  0.00           C  
HETATM   38  C26 UNL     1      -1.124  -1.704   0.368  1.00  0.00           C  
HETATM   39  C27 UNL     1      -1.721  -1.229   1.707  1.00  0.00           C  
HETATM   40  C28 UNL     1       0.350  -1.667   0.539  1.00  0.00           C  
HETATM   41  C29 UNL     1       0.737  -1.971   1.975  1.00  0.00           C  
HETATM   42  C30 UNL     1       2.264  -2.126   2.080  1.00  0.00           C  
HETATM   43  C31 UNL     1       2.975  -1.027   1.292  1.00  0.00           C  
HETATM   44  O13 UNL     1       4.170  -0.685   1.842  1.00  0.00           O  
HETATM   45  C32 UNL     1       4.866   0.348   1.300  1.00  0.00           C  
HETATM   46  O14 UNL     1       5.237   1.282   2.261  1.00  0.00           O  
HETATM   47  C33 UNL     1       5.840   0.751   3.373  1.00  0.00           C  
HETATM   48  C34 UNL     1       6.457   1.926   4.146  1.00  0.00           C  
HETATM   49  O15 UNL     1       7.100   1.477   5.303  1.00  0.00           O  
HETATM   50  C35 UNL     1       6.814  -0.340   3.182  1.00  0.00           C  
HETATM   51  O16 UNL     1       6.834  -1.224   4.261  1.00  0.00           O  
HETATM   52  C36 UNL     1       6.719  -1.078   1.872  1.00  0.00           C  
HETATM   53  O17 UNL     1       7.900  -1.723   1.540  1.00  0.00           O  
HETATM   54  C37 UNL     1       6.213  -0.180   0.763  1.00  0.00           C  
HETATM   55  O18 UNL     1       7.000   0.961   0.623  1.00  0.00           O  
HETATM   56  C38 UNL     1       7.448   1.178  -0.676  1.00  0.00           C  
HETATM   57  O19 UNL     1       6.885   2.385  -1.066  1.00  0.00           O  
HETATM   58  C39 UNL     1       7.281   2.791  -2.327  1.00  0.00           C  
HETATM   59  C40 UNL     1       7.276   4.305  -2.348  1.00  0.00           C  
HETATM   60  O20 UNL     1       8.141   4.857  -1.406  1.00  0.00           O  
HETATM   61  C41 UNL     1       8.607   2.300  -2.780  1.00  0.00           C  
HETATM   62  O21 UNL     1       8.542   1.089  -3.466  1.00  0.00           O  
HETATM   63  C42 UNL     1       9.540   2.183  -1.622  1.00  0.00           C  
HETATM   64  O22 UNL     1      10.811   1.741  -2.012  1.00  0.00           O  
HETATM   65  C43 UNL     1       8.959   1.253  -0.607  1.00  0.00           C  
HETATM   66  O23 UNL     1       9.354   1.589   0.699  1.00  0.00           O  
HETATM   67  C44 UNL     1       1.970   0.135   1.237  1.00  0.00           C  
HETATM   68  H1  UNL     1       3.773  -2.706  -1.620  1.00  0.00           H  
HETATM   69  H2  UNL     1       4.507  -2.995   0.052  1.00  0.00           H  
HETATM   70  H3  UNL     1       1.634  -1.283  -1.747  1.00  0.00           H  
HETATM   71  H4  UNL     1       2.466   0.262  -1.277  1.00  0.00           H  
HETATM   72  H5  UNL     1      -0.461   1.230   0.412  1.00  0.00           H  
HETATM   73  H6  UNL     1       0.761   1.418  -0.880  1.00  0.00           H  
HETATM   74  H7  UNL     1      -0.113  -0.369  -2.166  1.00  0.00           H  
HETATM   75  H8  UNL     1      -1.327   0.913  -1.848  1.00  0.00           H  
HETATM   76  H9  UNL     1      -2.531  -0.260  -0.326  1.00  0.00           H  
HETATM   77  H10 UNL     1      -3.116  -1.342  -3.777  1.00  0.00           H  
HETATM   78  H11 UNL     1      -2.879   0.162  -2.893  1.00  0.00           H  
HETATM   79  H12 UNL     1      -1.445  -0.774  -3.604  1.00  0.00           H  
HETATM   80  H13 UNL     1      -6.108  -2.792  -1.137  1.00  0.00           H  
HETATM   81  H14 UNL     1      -8.851  -1.250  -2.960  1.00  0.00           H  
HETATM   82  H15 UNL     1      -7.821  -3.830  -1.657  1.00  0.00           H  
HETATM   83  H16 UNL     1      -9.446  -3.502  -2.295  1.00  0.00           H  
HETATM   84  H17 UNL     1      -7.073  -3.983  -3.681  1.00  0.00           H  
HETATM   85  H18 UNL     1      -9.888  -1.875  -0.814  1.00  0.00           H  
HETATM   86  H19 UNL     1      -8.857   0.410  -1.683  1.00  0.00           H  
HETATM   87  H20 UNL     1      -7.816  -2.886   0.352  1.00  0.00           H  
HETATM   88  H21 UNL     1      -8.534  -2.068   2.175  1.00  0.00           H  
HETATM   89  H22 UNL     1      -5.942  -1.373   0.880  1.00  0.00           H  
HETATM   90  H23 UNL     1      -5.556   0.146   1.587  1.00  0.00           H  
HETATM   91  H24 UNL     1      -6.731   3.536   2.500  1.00  0.00           H  
HETATM   92  H25 UNL     1      -8.843   2.937   3.002  1.00  0.00           H  
HETATM   93  H26 UNL     1      -8.953   4.219   1.770  1.00  0.00           H  
HETATM   94  H27 UNL     1     -10.171   2.906   0.686  1.00  0.00           H  
HETATM   95  H28 UNL     1      -6.353   4.582   0.570  1.00  0.00           H  
HETATM   96  H29 UNL     1      -8.185   3.053  -0.929  1.00  0.00           H  
HETATM   97  H30 UNL     1      -5.100   3.483  -0.919  1.00  0.00           H  
HETATM   98  H31 UNL     1      -5.825   1.817  -2.191  1.00  0.00           H  
HETATM   99  H32 UNL     1      -4.364   1.247  -0.223  1.00  0.00           H  
HETATM  100  H33 UNL     1      -4.714   2.207   2.302  1.00  0.00           H  
HETATM  101  H34 UNL     1      -0.560  -2.529  -2.582  1.00  0.00           H  
HETATM  102  H35 UNL     1      -2.018  -3.422  -3.063  1.00  0.00           H  
HETATM  103  H36 UNL     1      -2.155  -4.600  -1.116  1.00  0.00           H  
HETATM  104  H37 UNL     1      -0.408  -4.384  -1.096  1.00  0.00           H  
HETATM  105  H38 UNL     1      -2.563  -3.306   0.745  1.00  0.00           H  
HETATM  106  H39 UNL     1      -0.887  -3.760   0.997  1.00  0.00           H  
HETATM  107  H40 UNL     1      -1.313  -0.283   2.047  1.00  0.00           H  
HETATM  108  H41 UNL     1      -1.679  -2.053   2.436  1.00  0.00           H  
HETATM  109  H42 UNL     1      -2.808  -1.051   1.484  1.00  0.00           H  
HETATM  110  H43 UNL     1       0.766  -2.532  -0.058  1.00  0.00           H  
HETATM  111  H44 UNL     1       0.349  -2.941   2.343  1.00  0.00           H  
HETATM  112  H45 UNL     1       0.361  -1.221   2.693  1.00  0.00           H  
HETATM  113  H46 UNL     1       2.563  -2.066   3.127  1.00  0.00           H  
HETATM  114  H47 UNL     1       2.509  -3.109   1.641  1.00  0.00           H  
HETATM  115  H48 UNL     1       4.422   0.874   0.457  1.00  0.00           H  
HETATM  116  H49 UNL     1       5.010   0.366   4.034  1.00  0.00           H  
HETATM  117  H50 UNL     1       7.153   2.502   3.485  1.00  0.00           H  
HETATM  118  H51 UNL     1       5.684   2.644   4.479  1.00  0.00           H  
HETATM  119  H52 UNL     1       8.075   1.606   5.266  1.00  0.00           H  
HETATM  120  H53 UNL     1       7.844   0.128   3.187  1.00  0.00           H  
HETATM  121  H54 UNL     1       6.262  -0.898   4.973  1.00  0.00           H  
HETATM  122  H55 UNL     1       5.944  -1.867   2.010  1.00  0.00           H  
HETATM  123  H56 UNL     1       7.956  -2.608   1.982  1.00  0.00           H  
HETATM  124  H57 UNL     1       6.081  -0.731  -0.164  1.00  0.00           H  
HETATM  125  H58 UNL     1       7.087   0.394  -1.365  1.00  0.00           H  
HETATM  126  H59 UNL     1       6.532   2.472  -3.106  1.00  0.00           H  
HETATM  127  H60 UNL     1       7.578   4.709  -3.336  1.00  0.00           H  
HETATM  128  H61 UNL     1       6.267   4.701  -2.092  1.00  0.00           H  
HETATM  129  H62 UNL     1       8.880   5.368  -1.815  1.00  0.00           H  
HETATM  130  H63 UNL     1       9.041   3.086  -3.467  1.00  0.00           H  
HETATM  131  H64 UNL     1       9.393   0.879  -3.884  1.00  0.00           H  
HETATM  132  H65 UNL     1       9.711   3.164  -1.131  1.00  0.00           H  
HETATM  133  H66 UNL     1      11.121   1.115  -1.321  1.00  0.00           H  
HETATM  134  H67 UNL     1       9.387   0.236  -0.790  1.00  0.00           H  
HETATM  135  H68 UNL     1       9.930   2.391   0.612  1.00  0.00           H  
HETATM  136  H69 UNL     1       1.516   0.364   2.191  1.00  0.00           H  
HETATM  137  H70 UNL     1       2.431   1.047   0.806  1.00  0.00           H  
CONECT    1    2    2   68   69
CONECT    2    3   43
CONECT    3    4   70   71
CONECT    4    5   40   67
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   38   76
CONECT    8    9   10   35
CONECT    9   77   78   79
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   80
CONECT   14   15
CONECT   15   16   18   81
CONECT   16   17   82   83
CONECT   17   84
CONECT   18   19   20   85
CONECT   19   86
CONECT   20   21   22   87
CONECT   21   88
CONECT   22   23   89
CONECT   23   24
CONECT   24   25   33   90
CONECT   25   26
CONECT   26   27   29   91
CONECT   27   28   92   93
CONECT   28   94
CONECT   29   30   31   95
CONECT   30   96
CONECT   31   32   33   97
CONECT   32   98
CONECT   33   34   99
CONECT   34  100
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39   40
CONECT   39  107  108  109
CONECT   40   41  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44   67
CONECT   44   45
CONECT   45   46   54  115
CONECT   46   47
CONECT   47   48   50  116
CONECT   48   49  117  118
CONECT   49  119
CONECT   50   51   52  120
CONECT   51  121
CONECT   52   53   54  122
CONECT   53  123
CONECT   54   55  124
CONECT   55   56
CONECT   56   57   65  125
CONECT   57   58
CONECT   58   59   61  126
CONECT   59   60  127  128
CONECT   60  129
CONECT   61   62   63  130
CONECT   62  131
CONECT   63   64   65  132
CONECT   64  133
CONECT   65   66  134
CONECT   66  135
CONECT   67  136  137
END
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SMILES for HMDB0034946 (Rebaudioside E)

CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0034946 (Rebaudioside E)

InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acidHMDB
Chemical FormulaC44H70O23
Average Molecular Weight967.0128
Monoisotopic Molecular Weight966.430788546
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
Traditional Name4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
CAS Registry Number63279-14-1
SMILES
CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3
InChI KeyRLLCWNUIHGPAJY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentSteviol glycosides
Alternative Parents
Substituents
  • Steviol glycoside
  • Diterpenoid
  • Kaurane diterpenoid
  • Fatty acyl glycoside
  • Fatty acyl glycoside of mono- or disaccharide
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Fatty acyl
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Primary alcohol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Alcohol
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point205 - 207 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility12.9 g/LALOGPS
logP-1.4ALOGPS
logP-3.9ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area374.13 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity218.56 m³·mol⁻¹ChemAxon
Polarizability99.19 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-332.58830932474
DeepCCS[M+Na]+306.83430932474
AllCCS[M+H]+284.732859911
AllCCS[M+H-H2O]+285.332859911
AllCCS[M+NH4]+284.032859911
AllCCS[M+Na]+283.832859911
AllCCS[M-H]-286.132859911
AllCCS[M+Na-2H]-291.532859911
AllCCS[M+HCOO]-297.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.21 minutes32390414
Predicted by Siyang on May 30, 202214.2988 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.33 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid412.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2129.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid202.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid116.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid221.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid149.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid440.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid563.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1147.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid964.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid343.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1282.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid324.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid362.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate567.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA547.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water247.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 10V, Positive-QTOFsplash10-004l-0102409313-d5731d57925b9c51f1312015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 20V, Positive-QTOFsplash10-004u-0103609310-20bc7489c46e60be467c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 40V, Positive-QTOFsplash10-004l-0304908211-44bef49801f1eb0802612015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 10V, Negative-QTOFsplash10-00tn-0300049336-0c5bc8bf7ff59fa2a5a62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 20V, Negative-QTOFsplash10-020d-0901417226-a5bb839841b9835f840d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 40V, Negative-QTOFsplash10-004i-2900103010-ac383f961a39ab4da25b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 10V, Positive-QTOFsplash10-014i-0000004009-10bf170b39e30df995742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 20V, Positive-QTOFsplash10-0691-0231207029-f98bb3d10a29491443752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 40V, Positive-QTOFsplash10-0005-9701001060-2094db757bd49e0bcd4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 10V, Negative-QTOFsplash10-014i-0000001049-88c11c7082d2af84f4712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 20V, Negative-QTOFsplash10-06r6-4201001094-d86c0d40222ee621573e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside E 40V, Negative-QTOFsplash10-0a4l-9200004071-366ab9a2452f26bce70b2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013539
KNApSAcK IDC00036204
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15631734
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1846541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.