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Showing metabocard for Rebaudioside A (HMDB0034950)

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enzymes (4) Show 4 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:53:02 UTC
Update Date2022-07-19 22:09:52 UTC
HMDB IDHMDB0034950
Secondary Accession Numbers
  • HMDB34950
Metabolite Identification
Common NameRebaudioside A
DescriptionRebaudioside A 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. Steviol glycosides are the chemical compounds responsible for the sweet taste of the leaves of the South American plant Stevia rebaudiana (Asteraceae), which is a member of the sunflower family native to Paraguay and Brazil.  Steviol glycosides are the main ingredients (or precursors) of many sweeteners marketed under the generic name stevia and several other trade names. Stevia is widely used as a non-nutritive replacement for common sugar (sucrose). Rebaudioside A is one of the major sweetening constituents of commercial stevia. Stevia leaves typically contain 9.1% stevioside and 3.8% rebaudioside A (by dry weight) as the two major sweeteners (PMID: 19961353 ). Rebaudioside A is the sweetest and most stable steviol glycoside. Rebaudioside A was first isolated by two French chemists (Bridel and Lavielle) in 1931. A recent evaluation found rebaudoside A to be about 240 times sweeter, and stevioside about 140 times sweeter than sucrose (PMID: 17397883 ). Rebaudioside A also had the least bitterness and aftertaste of all steviol glycosides (PMID: 19961353 ). Rebaudioside A binds to the T1R2 and T1R3 (sweet) receptors as well as the T2R4 and T2R14 (bitter) receptors (PMID: 24705770 ).  Rebaudioside A is not an endogenously occurring human metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rebaudioside A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults or impacts from environmental, dietary and occupational sources.
Structure
Data?1583514603
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034950 (Rebaudioside A)


  Mrv1652306222023402D          

 89 96  0  0  1  0            999 V2000
    0.0436    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302    7.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    3.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    4.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0934    6.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9584    0.4074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0034950 (Rebaudioside A)

HMDB0034950
     RDKit          3D
Rebaudioside A
137144  0  0  0  0  0  0  0  0999 V2000
   -1.4622    3.8585    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    2.6315   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.1511   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    1.0143   -0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2985    0.1771   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2990   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.8998   -0.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8737    1.1424    0.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9791   -0.0985    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    2.2335    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    2.7515    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    1.5315    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    0.8221   -0.6396 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3195    1.5672   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.5225   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -1.6046   -0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6218   -1.7602   -0.9400 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3588   -1.8876    0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -2.2275    0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3098   -2.0945    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7084   -2.9285    2.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -1.2812   -0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6005   -1.9938   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6844   -0.8724   -2.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1957    0.4272   -1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   -1.8012   -2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4431    1.6257    0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8205    1.5732    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.6578    2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.4579    0.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6825    1.2550    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    1.0410   -0.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3654    2.0459   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4777    2.7389   -1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096    0.7663   -0.1160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2710    0.1124   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.1685    0.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1343    0.2370    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -0.7176    2.8046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6182   -0.2022    3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    0.8399    4.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6648    2.1422    3.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2928    3.2238    4.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.9226    4.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5803    1.6033    5.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.4391    4.8116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7470   -0.3131    4.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034950 (Rebaudioside A)


  Mrv1652306222023402D          

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   -0.0007    5.1162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    6.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    4.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -1.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    6.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    3.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -3.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420    3.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419    2.6452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    5.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    2.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -1.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    2.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 17  1  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  1  0  0  0
 19 13  1  6  0  0  0
 20 14  1  6  0  0  0
 21 15  1  1  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 27  1  0  0  0  0
 35 34  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 38 33  1  0  0  0  0
 39 35  1  0  0  0  0
 41  2  1  1  0  0  0
 41  7  1  0  0  0  0
 41 22  1  0  0  0  0
 41 23  1  0  0  0  0
 42  3  1  6  0  0  0
 42  8  1  0  0  0  0
 42 22  1  0  0  0  0
 42 40  1  1  0  0  0
 43  9  1  0  0  0  0
 43 11  1  0  0  0  0
 43 16  1  1  0  0  0
 43 23  1  0  0  0  0
 44 10  1  0  0  0  0
 44 16  1  0  0  0  0
 44 17  1  0  0  0  0
 45 12  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 24 49  1  6  0  0  0
 25 50  1  1  0  0  0
 26 51  1  1  0  0  0
 27 52  1  6  0  0  0
 28 53  1  6  0  0  0
 29 54  1  1  0  0  0
 30 55  1  1  0  0  0
 31 56  1  6  0  0  0
 32 57  1  1  0  0  0
 33 58  1  1  0  0  0
 59 40  2  0  0  0  0
 60 18  1  0  0  0  0
 60 36  1  0  0  0  0
 61 19  1  0  0  0  0
 61 37  1  0  0  0  0
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 62 38  1  0  0  0  0
 63 21  1  0  0  0  0
 63 39  1  0  0  0  0
 34 64  1  6  0  0  0
 36 64  1  1  0  0  0
 35 65  1  6  0  0  0
 37 65  1  6  0  0  0
 38 66  1  6  0  0  0
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 39 67  1  1  0  0  0
 44 67  1  1  0  0  0
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 33 83  1  6  0  0  0
 34 84  1  6  0  0  0
 35 85  1  1  0  0  0
 36 86  1  6  0  0  0
 37 87  1  1  0  0  0
 38 88  1  1  0  0  0
 39 89  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034950

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)[C@]2(C)CCC[C@@]3(C)[C@]4([H])CC[C@@]5(C[C@]4(CC5=C)CC[C@]23[H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1

> <INCHI_KEY>
HELXLJCILKEWJH-NCGAPWICSA-N

> <FORMULA>
C44H70O23

> <MOLECULAR_WEIGHT>
967.021

> <EXACT_MASS>
966.430788514

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
94.86494783670926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-3.9320440309999984

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189309101138173

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750304583017467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515350334

> <JCHEM_POLAR_SURFACE_AREA>
374.1300000000001

> <JCHEM_REFRACTIVITY>
218.5628000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034950 (Rebaudioside A)

HMDB0034950
     RDKit          3D
Rebaudioside A
137144  0  0  0  0  0  0  0  0999 V2000
   -1.4622    3.8585    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    2.6315   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    2.1511   -1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359    1.0143   -0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2985    0.1771   -1.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2990   -1.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418    0.8998   -0.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8737    1.1424    0.8517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9791   -0.0985    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    2.2335    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    2.7515    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    1.5315    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    0.8221   -0.6396 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3195    1.5672   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953   -0.5225   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808   -1.6046   -0.8309 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -0.5803   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -1.7602   -0.9400 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3588   -1.8876    0.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -2.2275    0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3098   -2.0945    1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7084   -2.9285    2.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645   -1.2812   -0.8093 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6005   -1.9938   -1.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6844   -0.8724   -2.0313 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1957    0.4272   -1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   -1.8012   -2.1557 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9819   -3.0957   -2.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    1.6257    0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8205    1.5732    2.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    1.6578    2.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    1.4579    0.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6825    1.2550    0.9540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009    1.0410   -0.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3654    2.0459   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    1.7054   -0.9965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3225    2.9801   -1.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4777    2.7389   -1.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3096    0.7663   -0.1160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2710    0.1124   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.1685    0.6056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1343    0.2370    1.9138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820   -0.7176    2.8046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6182   -0.2022    3.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2369    0.8399    4.3934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6648    2.1422    3.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2928    3.2238    4.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662    0.9226    4.6307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5803    1.6033    5.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263   -0.4391    4.8116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7470   -0.3131    4.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -1.3045    3.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8591   -2.5744    4.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467   -0.3274   -0.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3858   -0.8217   -1.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8992   -2.1077   -1.6197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0445   -2.1633   -2.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -2.5256   -3.8798 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8968   -1.9113   -5.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -2.3437   -5.0718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -2.0945   -3.9574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5665   -2.4336   -5.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702   -2.9390   -2.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1042   -2.3799   -2.6775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030   -3.1337   -1.7480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3949   -4.3842   -1.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063    0.2923    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535    4.6446   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    4.1736    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281    1.7303   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545    2.9247   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7363   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6532   -0.7073   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296   -1.1320   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.6006   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.7822   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.7865    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005   -0.6636    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.1724    2.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    1.9034    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    3.1182    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    3.4316    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    3.2669   -0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6783    1.8105    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232    0.8848    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8236    2.5365   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111    1.7375   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.9230   -2.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.6132   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8429   -3.2997   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0682   -1.0381    1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995   -2.1634    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025   -2.5335    3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382   -0.4070   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9430   -1.6211   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940   -1.0153   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8320    1.0485   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9651   -1.5009   -3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2730   -3.7793   -2.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    2.7178    0.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    0.6371    2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    2.3987    2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169    2.6500    2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    0.9088    2.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.0747   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782    1.2810   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5483    3.3851   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7207    3.7454   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2035    2.6587   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7935    1.4004    0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1580    0.3227   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -1.1553    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0104   -1.5633    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7567    0.7896    5.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7459    2.1935    3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    2.2919    2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3458    4.0377    3.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155    1.5260    3.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6579    1.5801    6.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -0.9135    5.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -1.1790    4.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -1.4137    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8228   -2.6645    3.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520   -1.0529    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3466   -2.3932   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6303   -3.6357   -4.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -2.1642   -6.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8957   -0.7939   -4.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5583   -3.3240   -5.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -1.0241   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -1.9649   -5.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744   -3.9280   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984   -1.5880   -3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -3.1470   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664   -5.1109   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210   -0.1308   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -0.5117    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
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 45 46  1  0
 46 47  1  0
 45 48  1  0
 48 49  1  0
 48 50  1  0
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 50 52  1  0
 52 53  1  0
 41 54  1  0
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 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 58 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
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 32 67  1  0
 32  2  1  0
 54 34  1  0
 65 56  1  0
 29  4  1  0
 52 43  1  0
 67  4  1  0
 13  7  1  0
 27 18  1  0
  1 68  1  0
  1 69  1  0
  3 70  1  0
  3 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  0
  6 75  1  0
  7 76  1  6
  9 77  1  0
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  9 79  1  0
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 11 82  1  0
 11 83  1  0
 12 84  1  0
 12 85  1  0
 14 86  1  0
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 18 89  1  6
 20 90  1  6
 21 91  1  0
 21 92  1  0
 22 93  1  0
 23 94  1  1
 24 95  1  0
 25 96  1  6
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 27 98  1  6
 28 99  1  0
 29100  1  6
 30101  1  0
 30102  1  0
 31103  1  0
 31104  1  0
 34105  1  6
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 37108  1  0
 38109  1  0
 39110  1  1
 40111  1  0
 41112  1  1
 43113  1  6
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 46115  1  0
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 60129  1  0
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 62131  1  0
 63132  1  6
 64133  1  0
 65134  1  1
 66135  1  0
 67136  1  0
 67137  1  0
M  END
Download

PDB for HMDB0034950 (Rebaudioside A)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         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       1.550  13.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.878   6.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.456  -2.165   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       0.174  12.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.503   6.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.091  -2.877   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      -1.113  13.470   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      -2.489  12.777   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.040   9.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.660  -5.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.577  11.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.752   8.165   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.360  -4.301   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.089   8.013   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      -1.289  10.395   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       1.638  14.855   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.966   4.549   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      16.756  -2.991   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      -1.025  15.008   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      -3.776  13.622   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -3.952  10.547   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.594  -6.666   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -4.096  11.488   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -2.047   9.534   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.995  -5.014   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       0.086  11.088   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.215   5.935   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.791  -2.051   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      -1.377   8.858   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
HETATM   68  H   UNK     0       0.262  14.163   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.791   7.624   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      15.390  -3.703   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.662   9.398   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.883   1.084   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.892   2.956   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.401  14.315   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.327   9.855   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      13.959  -5.954   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.001   9.550   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.201  11.932   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.128   7.472   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.725  -3.589   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.540  12.441   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.465   7.320   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.294  -5.840   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.198   7.168   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.265   4.938   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.815  10.189   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.928   5.090   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.061  -3.475   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.398   4.786   0.000  0.00  0.00           H+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   68                                             
CONECT   19   13   25   61   69                                             
CONECT   20   14   26   62   70                                             
CONECT   21   15   27   63   71                                             
CONECT   22    5   41   42   72                                             
CONECT   23    6   41   43   73                                             
CONECT   24   18   28   49   74                                             
CONECT   25   19   29   50   75                                             
CONECT   26   20   30   51   76                                             
CONECT   27   21   34   52   77                                             
CONECT   28   24   31   53   78                                             
CONECT   29   25   32   54   79                                             
CONECT   30   26   33   55   80                                             
CONECT   31   28   36   56   81                                             
CONECT   32   29   37   57   82                                             
CONECT   33   30   38   58   83                                             
CONECT   34   27   35   64   84                                             
CONECT   35   34   39   65   85                                             
CONECT   36   31   60   64   86                                             
CONECT   37   32   61   65   87                                             
CONECT   38   33   62   66   88                                             
CONECT   39   35   63   67   89                                             
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                                                       
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  192    0
END
Download

3D PDB for HMDB0034950 (Rebaudioside A)

COMPND    HMDB0034950
HETATM    1  C1  UNL     1      -1.462   3.859   0.067  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.012   2.632  -0.071  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.083   2.151  -1.116  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.636   1.014  -0.364  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.299   0.177  -1.372  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.684  -0.299  -1.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.442   0.900  -0.527  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.874   1.142   0.852  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.979  -0.099   1.722  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.625   2.233   1.589  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.820   2.751   0.822  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.650   1.532   0.468  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.901   0.822  -0.640  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.319   1.567  -1.922  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.495  -0.522  -0.767  1.00  0.00           C  
HETATM   16  O1  UNL     1       4.881  -1.605  -0.831  1.00  0.00           O  
HETATM   17  O2  UNL     1       6.881  -0.580  -0.821  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.622  -1.760  -0.940  1.00  0.00           C  
HETATM   19  O3  UNL     1       8.359  -1.888   0.230  1.00  0.00           O  
HETATM   20  C17 UNL     1       9.674  -2.227   0.066  1.00  0.00           C  
HETATM   21  C18 UNL     1      10.310  -2.095   1.462  1.00  0.00           C  
HETATM   22  O4  UNL     1       9.708  -2.929   2.375  1.00  0.00           O  
HETATM   23  C19 UNL     1      10.465  -1.281  -0.809  1.00  0.00           C  
HETATM   24  O5  UNL     1      11.601  -1.994  -1.249  1.00  0.00           O  
HETATM   25  C20 UNL     1       9.684  -0.872  -2.031  1.00  0.00           C  
HETATM   26  O6  UNL     1       9.196   0.427  -1.946  1.00  0.00           O  
HETATM   27  C21 UNL     1       8.498  -1.801  -2.156  1.00  0.00           C  
HETATM   28  O7  UNL     1       8.982  -3.096  -2.347  1.00  0.00           O  
HETATM   29  C22 UNL     1       1.443   1.626   0.708  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.820   1.573   2.078  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.655   1.658   2.112  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.329   1.458   0.778  1.00  0.00           C  
HETATM   33  O8  UNL     1      -2.683   1.255   0.954  1.00  0.00           O  
HETATM   34  C26 UNL     1      -3.401   1.041  -0.209  1.00  0.00           C  
HETATM   35  O9  UNL     1      -4.365   2.046  -0.268  1.00  0.00           O  
HETATM   36  C27 UNL     1      -5.477   1.705  -0.996  1.00  0.00           C  
HETATM   37  C28 UNL     1      -6.323   2.980  -1.119  1.00  0.00           C  
HETATM   38  O10 UNL     1      -7.478   2.739  -1.843  1.00  0.00           O  
HETATM   39  C29 UNL     1      -6.310   0.766  -0.116  1.00  0.00           C  
HETATM   40  O11 UNL     1      -7.271   0.112  -0.846  1.00  0.00           O  
HETATM   41  C30 UNL     1      -5.362  -0.169   0.606  1.00  0.00           C  
HETATM   42  O12 UNL     1      -5.134   0.237   1.914  1.00  0.00           O  
HETATM   43  C31 UNL     1      -5.582  -0.718   2.805  1.00  0.00           C  
HETATM   44  O13 UNL     1      -6.618  -0.202   3.579  1.00  0.00           O  
HETATM   45  C32 UNL     1      -6.237   0.840   4.393  1.00  0.00           C  
HETATM   46  C33 UNL     1      -6.665   2.142   3.733  1.00  0.00           C  
HETATM   47  O14 UNL     1      -6.293   3.224   4.538  1.00  0.00           O  
HETATM   48  C34 UNL     1      -4.766   0.923   4.631  1.00  0.00           C  
HETATM   49  O15 UNL     1      -4.580   1.603   5.854  1.00  0.00           O  
HETATM   50  C35 UNL     1      -4.126  -0.439   4.812  1.00  0.00           C  
HETATM   51  O16 UNL     1      -2.747  -0.313   4.898  1.00  0.00           O  
HETATM   52  C36 UNL     1      -4.466  -1.305   3.643  1.00  0.00           C  
HETATM   53  O17 UNL     1      -4.859  -2.574   4.053  1.00  0.00           O  
HETATM   54  C37 UNL     1      -4.047  -0.327  -0.155  1.00  0.00           C  
HETATM   55  O18 UNL     1      -4.386  -0.822  -1.412  1.00  0.00           O  
HETATM   56  C38 UNL     1      -3.899  -2.108  -1.620  1.00  0.00           C  
HETATM   57  O19 UNL     1      -3.044  -2.163  -2.695  1.00  0.00           O  
HETATM   58  C39 UNL     1      -3.637  -2.526  -3.880  1.00  0.00           C  
HETATM   59  C40 UNL     1      -2.897  -1.911  -5.049  1.00  0.00           C  
HETATM   60  O20 UNL     1      -1.563  -2.344  -5.072  1.00  0.00           O  
HETATM   61  C41 UNL     1      -5.086  -2.095  -3.957  1.00  0.00           C  
HETATM   62  O21 UNL     1      -5.567  -2.434  -5.216  1.00  0.00           O  
HETATM   63  C42 UNL     1      -5.870  -2.939  -2.949  1.00  0.00           C  
HETATM   64  O22 UNL     1      -7.104  -2.380  -2.677  1.00  0.00           O  
HETATM   65  C43 UNL     1      -5.003  -3.134  -1.748  1.00  0.00           C  
HETATM   66  O23 UNL     1      -4.395  -4.384  -1.839  1.00  0.00           O  
HETATM   67  C44 UNL     1      -0.606   0.292   0.135  1.00  0.00           C  
HETATM   68  H1  UNL     1      -1.154   4.645  -0.628  1.00  0.00           H  
HETATM   69  H2  UNL     1      -2.144   4.174   0.846  1.00  0.00           H  
HETATM   70  H3  UNL     1      -0.628   1.730  -1.982  1.00  0.00           H  
HETATM   71  H4  UNL     1       0.654   2.925  -1.421  1.00  0.00           H  
HETATM   72  H5  UNL     1       1.384   0.736  -2.351  1.00  0.00           H  
HETATM   73  H6  UNL     1       0.653  -0.707  -1.657  1.00  0.00           H  
HETATM   74  H7  UNL     1       2.630  -1.132  -0.338  1.00  0.00           H  
HETATM   75  H8  UNL     1       3.155  -0.601  -2.026  1.00  0.00           H  
HETATM   76  H9  UNL     1       3.074   1.782  -1.133  1.00  0.00           H  
HETATM   77  H10 UNL     1       2.143  -0.787   1.630  1.00  0.00           H  
HETATM   78  H11 UNL     1       3.901  -0.664   1.528  1.00  0.00           H  
HETATM   79  H12 UNL     1       3.053   0.172   2.818  1.00  0.00           H  
HETATM   80  H13 UNL     1       4.014   1.903   2.577  1.00  0.00           H  
HETATM   81  H14 UNL     1       2.991   3.118   1.803  1.00  0.00           H  
HETATM   82  H15 UNL     1       5.361   3.432   1.507  1.00  0.00           H  
HETATM   83  H16 UNL     1       4.522   3.267  -0.112  1.00  0.00           H  
HETATM   84  H17 UNL     1       6.678   1.810   0.163  1.00  0.00           H  
HETATM   85  H18 UNL     1       5.723   0.885   1.354  1.00  0.00           H  
HETATM   86  H19 UNL     1       4.824   2.537  -1.989  1.00  0.00           H  
HETATM   87  H20 UNL     1       6.411   1.738  -1.822  1.00  0.00           H  
HETATM   88  H21 UNL     1       5.184   0.923  -2.814  1.00  0.00           H  
HETATM   89  H22 UNL     1       6.894  -2.613  -0.981  1.00  0.00           H  
HETATM   90  H23 UNL     1       9.843  -3.300  -0.197  1.00  0.00           H  
HETATM   91  H24 UNL     1      10.068  -1.038   1.781  1.00  0.00           H  
HETATM   92  H25 UNL     1      11.400  -2.163   1.418  1.00  0.00           H  
HETATM   93  H26 UNL     1       9.703  -2.534   3.302  1.00  0.00           H  
HETATM   94  H27 UNL     1      10.838  -0.407  -0.236  1.00  0.00           H  
HETATM   95  H28 UNL     1      11.943  -1.621  -2.112  1.00  0.00           H  
HETATM   96  H29 UNL     1      10.294  -1.015  -2.961  1.00  0.00           H  
HETATM   97  H30 UNL     1       9.832   1.049  -2.420  1.00  0.00           H  
HETATM   98  H31 UNL     1       7.965  -1.501  -3.081  1.00  0.00           H  
HETATM   99  H32 UNL     1       8.273  -3.779  -2.196  1.00  0.00           H  
HETATM  100  H33 UNL     1       1.551   2.718   0.477  1.00  0.00           H  
HETATM  101  H34 UNL     1       1.101   0.637   2.633  1.00  0.00           H  
HETATM  102  H35 UNL     1       1.220   2.399   2.726  1.00  0.00           H  
HETATM  103  H36 UNL     1      -1.017   2.650   2.513  1.00  0.00           H  
HETATM  104  H37 UNL     1      -1.117   0.909   2.809  1.00  0.00           H  
HETATM  105  H38 UNL     1      -2.718   1.075  -1.060  1.00  0.00           H  
HETATM  106  H39 UNL     1      -5.278   1.281  -1.980  1.00  0.00           H  
HETATM  107  H40 UNL     1      -6.548   3.385  -0.122  1.00  0.00           H  
HETATM  108  H41 UNL     1      -5.721   3.745  -1.649  1.00  0.00           H  
HETATM  109  H42 UNL     1      -7.204   2.659  -2.798  1.00  0.00           H  
HETATM  110  H43 UNL     1      -6.793   1.400   0.652  1.00  0.00           H  
HETATM  111  H44 UNL     1      -8.158   0.323  -0.511  1.00  0.00           H  
HETATM  112  H45 UNL     1      -5.840  -1.155   0.619  1.00  0.00           H  
HETATM  113  H46 UNL     1      -6.010  -1.563   2.232  1.00  0.00           H  
HETATM  114  H47 UNL     1      -6.757   0.790   5.375  1.00  0.00           H  
HETATM  115  H48 UNL     1      -7.746   2.193   3.545  1.00  0.00           H  
HETATM  116  H49 UNL     1      -6.103   2.292   2.768  1.00  0.00           H  
HETATM  117  H50 UNL     1      -6.346   4.038   3.972  1.00  0.00           H  
HETATM  118  H51 UNL     1      -4.216   1.526   3.877  1.00  0.00           H  
HETATM  119  H52 UNL     1      -3.658   1.580   6.162  1.00  0.00           H  
HETATM  120  H53 UNL     1      -4.507  -0.913   5.733  1.00  0.00           H  
HETATM  121  H54 UNL     1      -2.293  -1.179   4.706  1.00  0.00           H  
HETATM  122  H55 UNL     1      -3.587  -1.414   2.951  1.00  0.00           H  
HETATM  123  H56 UNL     1      -5.823  -2.664   3.974  1.00  0.00           H  
HETATM  124  H57 UNL     1      -3.452  -1.053   0.440  1.00  0.00           H  
HETATM  125  H58 UNL     1      -3.347  -2.393  -0.675  1.00  0.00           H  
HETATM  126  H59 UNL     1      -3.630  -3.636  -4.064  1.00  0.00           H  
HETATM  127  H60 UNL     1      -3.380  -2.164  -6.016  1.00  0.00           H  
HETATM  128  H61 UNL     1      -2.896  -0.794  -4.978  1.00  0.00           H  
HETATM  129  H62 UNL     1      -1.558  -3.324  -5.280  1.00  0.00           H  
HETATM  130  H63 UNL     1      -5.214  -1.024  -3.713  1.00  0.00           H  
HETATM  131  H64 UNL     1      -6.429  -1.965  -5.430  1.00  0.00           H  
HETATM  132  H65 UNL     1      -6.074  -3.928  -3.436  1.00  0.00           H  
HETATM  133  H66 UNL     1      -7.198  -1.588  -3.260  1.00  0.00           H  
HETATM  134  H67 UNL     1      -5.628  -3.147  -0.828  1.00  0.00           H  
HETATM  135  H68 UNL     1      -5.066  -5.111  -1.985  1.00  0.00           H  
HETATM  136  H69 UNL     1      -1.121  -0.131  -0.731  1.00  0.00           H  
HETATM  137  H70 UNL     1      -0.380  -0.512   0.848  1.00  0.00           H  
CONECT    1    2    2   68   69
CONECT    2    3   32
CONECT    3    4   70   71
CONECT    4    5   29   67
CONECT    5    6   72   73
CONECT    6    7   74   75
CONECT    7    8   13   76
CONECT    8    9   10   29
CONECT    9   77   78   79
CONECT   10   11   80   81
CONECT   11   12   82   83
CONECT   12   13   84   85
CONECT   13   14   15
CONECT   14   86   87   88
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   27   89
CONECT   19   20
CONECT   20   21   23   90
CONECT   21   22   91   92
CONECT   22   93
CONECT   23   24   25   94
CONECT   24   95
CONECT   25   26   27   96
CONECT   26   97
CONECT   27   28   98
CONECT   28   99
CONECT   29   30  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33   67
CONECT   33   34
CONECT   34   35   54  105
CONECT   35   36
CONECT   36   37   39  106
CONECT   37   38  107  108
CONECT   38  109
CONECT   39   40   41  110
CONECT   40  111
CONECT   41   42   54  112
CONECT   42   43
CONECT   43   44   52  113
CONECT   44   45
CONECT   45   46   48  114
CONECT   46   47  115  116
CONECT   47  117
CONECT   48   49   50  118
CONECT   49  119
CONECT   50   51   52  120
CONECT   51  121
CONECT   52   53  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 HMDB0034950 (Rebaudioside A)

[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC(=O)[C@]2(C)CCC[C@@]3(C)[C@]4([H])CC[C@@]5(C[C@]4(CC5=C)CC[C@]23[H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]2([H])O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O
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INCHI for HMDB0034950 (Rebaudioside A)

InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
13-[(2-O-beta-D-Glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oic acid beta-D-glucopyranosyl esterChEBI
19-O-beta-Glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-Oic acidChEBI
19-O-beta-Glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosylsteviolChEBI
Reb aChEBI
Reb-aChEBI
Rebaudioside-aChEBI
SteviaChEBI
Sweetener 4g-SChEBI
13-[(2-O-b-D-Glucopyranosyl-3-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oate b-D-glucopyranosyl esterGenerator
13-[(2-O-b-D-Glucopyranosyl-3-O-b-D-glucopyranosyl-b-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oic acid b-D-glucopyranosyl esterGenerator
13-[(2-O-beta-D-Glucopyranosyl-3-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oate beta-D-glucopyranosyl esterGenerator
13-[(2-O-Β-D-glucopyranosyl-3-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oate β-D-glucopyranosyl esterGenerator
13-[(2-O-Β-D-glucopyranosyl-3-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-ent-kaur-16-en-19-Oic acid β-D-glucopyranosyl esterGenerator
19-O-b-Glucopyranosyl-13-O-(b-glucopyranosyl(1-2)-b-glucopyranosyl(1-3))-b-glucopyranosyl-13-hydroxykaur-16-en-19-OateGenerator
19-O-b-Glucopyranosyl-13-O-(b-glucopyranosyl(1-2)-b-glucopyranosyl(1-3))-b-glucopyranosyl-13-hydroxykaur-16-en-19-Oic acidGenerator
19-O-beta-Glucopyranosyl-13-O-(beta-glucopyranosyl(1-2)-beta-glucopyranosyl(1-3))-beta-glucopyranosyl-13-hydroxykaur-16-en-19-OateGenerator
19-O-Β-glucopyranosyl-13-O-(β-glucopyranosyl(1-2)-β-glucopyranosyl(1-3))-β-glucopyranosyl-13-hydroxykaur-16-en-19-OateGenerator
19-O-Β-glucopyranosyl-13-O-(β-glucopyranosyl(1-2)-β-glucopyranosyl(1-3))-β-glucopyranosyl-13-hydroxykaur-16-en-19-Oic acidGenerator
19-O-b-Glucopyranosyl-13-O-(b-glucopyranosyl(1-2)-b-glucopyranosyl(1-3))-b-glucopyranosylsteviolGenerator
19-O-Β-glucopyranosyl-13-O-(β-glucopyranosyl(1-2)-β-glucopyranosyl(1-3))-β-glucopyranosylsteviolGenerator
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-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
Stevioside a3HMDB
Rebaudioside AMeSH
Chemical FormulaC44H70O23
Average Molecular Weight967.021
Monoisotopic Molecular Weight966.430788514
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate
CAS Registry Number58543-16-1
SMILES
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@]34C[C@]5(CC3=C)CC[C@]3([H])[C@@](C)(CCC[C@@]3(C)[C@]5([H])CC4)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1
InChI KeyHELXLJCILKEWJH-NCGAPWICSA-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
  • Oligosaccharide
  • Diterpenoid
  • Kaurane diterpenoid
  • Fatty acyl glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Fatty acyl
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary alcohol
  • 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 Point242 - 244 °CNot Available
Boiling Point1103.45 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1253 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.428 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.4 g/LALOGPS
logP-1.4ALOGPS
logP-3.9ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
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
Polarizability94.86 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]-312.31130932474
DeepCCS[M+Na]+286.11630932474
AllCCS[M+H]+283.932859911
AllCCS[M+H-H2O]+284.632859911
AllCCS[M+NH4]+283.232859911
AllCCS[M+Na]+283.032859911
AllCCS[M-H]-287.032859911
AllCCS[M+Na-2H]-292.432859911
AllCCS[M+HCOO]-298.432859911

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, 2022.4.24 minutes32390414
Predicted by Siyang on May 30, 202214.3117 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.34 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid413.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2154.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid201.5 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 Acid220.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid149.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid442.1 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 Acid562.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1157.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid963.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid337.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1283.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid327.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate575.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA547.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water253.1 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Rebaudioside A LC-ESI-QQ 20V, negative-QTOFsplash10-0uxr-0000000079-75402eef616f2b12831c2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Rebaudioside A LC-ESI-QQ 40V, negative-QTOFsplash10-0udi-0000000090-fb46c72609f54077cf9f2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Rebaudioside A LC-ESI-QQ 60V, negative-QTOFsplash10-0udl-0001206090-44ebe132417d2ec16d002020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Rebaudioside A LC-ESI-QQ 80V, negative-QTOFsplash10-00or-0004903000-5f4f5ef5cb14a46c04042020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 10V, Positive-QTOFsplash10-000i-0003407944-099a80a1866d9d12a98a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 20V, Positive-QTOFsplash10-0016-0105609510-c96697836b2d1aafe2ca2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 40V, Positive-QTOFsplash10-0006-0114219321-3f7bdf66df4e62b9d7352016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 10V, Negative-QTOFsplash10-0ftk-0301406869-401b87bfebcf28e217d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 20V, Negative-QTOFsplash10-01tj-0810517978-553fcbc8360b4f9758782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 40V, Negative-QTOFsplash10-004i-2912405030-6a11a761d8d227a3bcf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 10V, Negative-QTOFsplash10-0gb9-0000001269-f47808f99d3ef6acf1002021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 20V, Negative-QTOFsplash10-0a4i-8300001397-f498c720bf4e6a9aacd12021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 40V, Negative-QTOFsplash10-007c-5100009231-030e605dab68d0397f942021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 10V, Positive-QTOFsplash10-06rl-0101608955-231c87c74fb5ee2e0ca32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 20V, Positive-QTOFsplash10-0ktf-2627409455-184dd1d1d8afaa68067f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside A 40V, Positive-QTOFsplash10-0a4i-9803304652-6890556b9fa860d144f52021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB013543
KNApSAcK IDC00023175
Chemspider ID5294031
KEGG Compound IDNot Available
BioCyc IDCPD-14506
BiGG IDNot Available
Wikipedia LinkRebaudioside_A
METLIN IDNot Available
PubChem Compound6918840
PDB IDNot Available
ChEBI ID145012
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1600541
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pilz RB, Willis RC, Boss GR: The influence of ribose 5-phosphate availability on purine synthesis of cultured human lymphoblasts and mitogen-stimulated lymphocytes. J Biol Chem. 1984 Mar 10;259(5):2927-35. [PubMed:6699001 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Brandle JE, Telmer PG: Steviol glycoside biosynthesis. Phytochemistry. 2007 Jul;68(14):1855-63. doi: 10.1016/j.phytochem.2007.02.010. Epub 2007 Mar 29. [PubMed:17397883 ]
  7. Risso D, Morini G, Pagani L, Quagliariello A, Giuliani C, De Fanti S, Sazzini M, Luiselli D, Tofanelli S: Genetic signature of differential sensitivity to stevioside in the Italian population. Genes Nutr. 2014 May;9(3):401. doi: 10.1007/s12263-014-0401-y. Epub 2014 Apr 6. [PubMed:24705770 ]
  8. Goyal SK, Samsher, Goyal RK: Stevia (Stevia rebaudiana) a bio-sweetener: a review. Int J Food Sci Nutr. 2010 Feb;61(1):1-10. doi: 10.3109/09637480903193049. [PubMed:19961353 ]
  9. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details
1. Taste receptor type 2 member 4
General function:
Involved in G-protein coupled receptor activity
Specific function:
Gustducin-coupled receptor for denatonium and N(6)- propyl-2-thiouracil implicated in the perception of bitter compounds in the oral cavity and the gastrointestinal tract. Signals through PLCB2 and the calcium-regulated cation channel TRPM5. In airway epithelial cells, binding of denatonium increases the intracellular calcium ion concentration and stimulates ciliary beat frequency
Gene Name:
TAS2R4
Uniprot ID:
Q9NYW5
Molecular weight:
33840.2
Enzyme Details
2. Taste receptor type 1 member 3
General function:
Involved in G-protein coupled receptor activity
Specific function:
Putative taste receptor. TAS1R1/TAS1R3 responds to the umami taste stimulus (the taste of monosodium glutamate). TAS1R2/TAS1R3 recognizes diverse natural and synthetic sweeteners. TAS1R3 is essential for the recognition and response to the disaccharide trehalose. Sequence differences within and between species can significantly influence the selectivity and specificity of taste responses
Gene Name:
TAS1R3
Uniprot ID:
Q7RTX0
Molecular weight:
93385.2
Enzyme Details
3. Taste receptor type 1 member 2
General function:
Involved in G-protein coupled receptor activity
Specific function:
Putative taste receptor. TAS1R2/TAS1R3 recognizes diverse natural and synthetic sweeteners
Gene Name:
TAS1R2
Uniprot ID:
Q8TE23
Molecular weight:
95182.5
Enzyme Details
4. Taste receptor type 2 member 14
General function:
Not Available
Specific function:
Receptor that may play a role in the perception of bitterness and is gustducin-linked. May play a role in sensing the chemical composition of the gastrointestinal content. The activity of this receptor may stimulate alpha gustducin, mediate PLC-beta-2 activation and lead to the gating of TRPM5
Gene Name:
TAS2R14
Uniprot ID:
Q9NYV8
Molecular weight:
36.0