Hmdb loader

Showing metabocard for Rebaudioside D (HMDB0034948)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:52:50 UTC
Update Date2022-03-07 02:54:17 UTC
HMDB IDHMDB0034948
Secondary Accession Numbers
  • HMDB34948
Metabolite Identification
Common NameRebaudioside D
DescriptionRebaudioside D 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. Rebaudioside D is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862640
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034948 (Rebaudioside D)


  Mrv0541 05061308092D          

 78 86  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
    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
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M  END
Download

3D MOL for HMDB0034948 (Rebaudioside D)

HMDB0034948
     RDKit          3D
Rebaudioside D
158166  0  0  0  0  0  0  0  0999 V2000
   -2.1142    0.8001    3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    0.7537    2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    0.3503    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -0.1437    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -1.5438    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -1.6094   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.5028   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.8326   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -2.3793   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -0.4120   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.1004    0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -0.5592   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735   -0.1305   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253    0.8592   -1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    0.5095   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274    1.6932   -2.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9945   -1.0860   -3.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7684   -2.8177   -1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1608    1.6336    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3996    3.2121    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3861    0.2692   -4.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7985    0.0077   -2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6525   -0.4972   -2.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    0.8070    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.0233    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483   -1.3645    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -1.7422    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152   -3.0679    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473   -3.3632   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974   -4.7248   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441   -3.9900    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -4.9090    0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0034948 (Rebaudioside D)


  Mrv0541 05061308092D          

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   -0.8317    3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    2.1927    0.0000 O   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
 18  1  2  0  0  0  0
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 32 27  1  0  0  0  0
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 37 33  1  0  0  0  0
 38 30  1  0  0  0  0
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 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 47  2  1  0  0  0  0
 47  7  1  0  0  0  0
 47 24  1  0  0  0  0
 47 25  1  0  0  0  0
 48  3  1  0  0  0  0
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 48 24  1  0  0  0  0
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 49  9  1  0  0  0  0
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 77 46  1  0  0  0  0
 78 45  1  0  0  0  0
 78 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034948

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)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/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3

> <INCHI_KEY>
RPYRMTHVSUWHSV-UHFFFAOYSA-N

> <FORMULA>
C50H80O28

> <MOLECULAR_WEIGHT>
1129.1534

> <EXACT_MASS>
1128.483611976

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
114.59404086307214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <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-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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>
-1.89

> <JCHEM_LOGP>
-5.702879676666665

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.180694477906524

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.750581418900856

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655543019891522

> <JCHEM_POLAR_SURFACE_AREA>
453.2800000000002

> <JCHEM_REFRACTIVITY>
250.97610000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e+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-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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 HMDB0034948 (Rebaudioside D)

HMDB0034948
     RDKit          3D
Rebaudioside D
158166  0  0  0  0  0  0  0  0999 V2000
   -2.1142    0.8001    3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    0.7537    2.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    0.3503    2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178   -0.1437    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -1.5438    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4076   -1.6094   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -0.5028   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -0.8326   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667   -2.3793   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -0.4120   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    0.1004    0.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786   -0.5592   -0.9556 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3735   -0.1305   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9253    0.8592   -1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    0.5095   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274    1.6932   -2.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9771    1.3105   -3.9717 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079   -0.6803   -2.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945   -1.0860   -3.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160   -1.8474   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7684   -2.8177   -1.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383   -1.3547   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2950   -1.1167    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714   -1.8682    1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954   -1.0439    3.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510    0.0137    3.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3355    1.2794    2.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    1.4567    3.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2287   -0.0410    1.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3212    0.7027    2.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479   -1.4121    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1182   -1.4679    0.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7330   -2.5166    1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206   -2.8486    3.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346   -0.4041   -2.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.5423   -2.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.5461   -1.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    0.8500   -0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901    1.7537    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    0.7480   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.0465   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3525    2.2974    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    1.0918    1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720    1.3181    1.3186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1608    1.6336    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    2.9917    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3996    3.2121    1.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    4.7075    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3853    5.0246    0.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739    2.3968    1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6414    1.4675    2.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6468    1.6842   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7055    0.8886   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5051    1.1809   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7601    1.5312   -0.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5815    2.1936   -1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0184    1.8757   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2375    0.5219   -1.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3519    1.8091   -3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6141    1.8730   -3.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8447    0.4085   -3.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3861    0.2692   -4.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7985    0.0077   -2.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6525   -0.4972   -2.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    0.8070    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6314   -0.0233    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483   -1.3645    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887   -1.7422    0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3152   -3.0679    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1473   -3.3632   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974   -4.7248   -0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5441   -3.9900    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -4.9090    0.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6967   -3.1656    2.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7792   -3.9534    3.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -2.1711    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2708   -1.3456    2.6545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -0.1672    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386    1.1122    3.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528    0.5255    4.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -0.5127    2.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.2242    2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899   -2.2482    0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.9031    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -1.6299   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -2.5843   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.6544    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -2.5332   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -2.8185   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -2.8300   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0488    0.3011    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    0.2108   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750    2.0224   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6560    2.5388   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.6282   -3.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -0.3515   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690   -1.0149   -3.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -2.3162   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   -3.6405   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254   -2.1711    0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013   -2.6401    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006    0.1757    4.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    1.3208    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0416    2.1439    2.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724    1.9301    3.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    0.5262    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0510    0.1015    2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6727   -1.6336    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3659   -0.5929   -0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682   -3.3772    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8767   -2.7201    3.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.3015   -3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    0.0405   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    0.0423   -3.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    1.1425   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867    2.1404   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    2.2868   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    2.6275    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825    1.2328    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    2.2264    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060    0.1958   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945    2.1467   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    2.9492   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129    3.0578    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    2.8031    1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561    1.6103   -0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    3.0166    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7655    5.2881    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3205    5.0206    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078    4.8307   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    3.1034    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3677    1.8476    3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082    2.4803   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204    2.0340   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4548    3.3045   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6909    2.4886   -1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0629    2.2084   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5059    0.1908   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7351    2.5665   -3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9751    2.8046   -3.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7438   -0.2676   -3.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    0.7571   -5.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2321   -0.8173   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8005   -0.5211   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.1718   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5486   -1.4340   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4115   -3.2373    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599   -3.1398   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9134   -2.7790   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748   -4.8523   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289   -4.5929    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1571   -5.8316    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3103   -2.5629    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7258   -3.6585    4.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -2.7044    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9371   -0.7683    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -0.1069   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934   -1.0332    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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 78158  1  0
M  END
Download

PDB for HMDB0034948 (Rebaudioside D)

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       1.550  13.318   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.187  -0.740   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.317   3.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.594  -6.666   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.949   8.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.386   2.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.599   1.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.174  12.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.888   0.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.472   4.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.660  -5.128   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.574   7.861   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.389   0.760   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.392   2.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.113  13.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.953   1.625   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.165   6.046   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.025  -4.415   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.286   8.705   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.489  12.777   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.654   2.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.320   7.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.091  -2.877   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.577  11.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.288   1.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.783   7.246   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.089   8.013   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.791  -2.051   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.177   6.475   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.289  10.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.223   0.200   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.090   5.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.426  -2.763   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.110   5.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.192  -0.398   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.925   2.229   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.893   0.428   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.274   1.385   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.310   3.248   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.638  14.855   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      18.121  -2.279   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.624   2.008   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.228  -7.379   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.037  10.091   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -1.025  15.008   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.319   2.337   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -7.703   6.134   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.325  -5.242   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.374  10.243   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.776  13.622   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.720   3.990   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -6.013   8.709   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      15.456  -2.165   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.096  11.488   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.989   2.565   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -3.271   8.612   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      11.558   0.314   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.086  11.088   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      15.522  -0.626   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -3.935   4.583   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      11.360  -4.301   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.486   6.323   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.377   8.858   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      12.857  -0.512   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.553   5.783   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.126  -1.936   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.023   4.093   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   47                                                            
CONECT    3   48                                                            
CONECT    4    7    8                                                       
CONECT    5    9   24                                                       
CONECT    6   10   25                                                       
CONECT    7    4   47                                                       
CONECT    8    4   48                                                       
CONECT    9    5   49                                                       
CONECT   10    6   50                                                       
CONECT   11   18   49                                                       
CONECT   12   19   51                                                       
CONECT   13   20   52                                                       
CONECT   14   21   53                                                       
CONECT   15   22   54                                                       
CONECT   16   23   55                                                       
CONECT   17   49   50                                                       
CONECT   18    1   11   50                                                  
CONECT   19   12   26   69                                                  
CONECT   20   13   27   70                                                  
CONECT   21   14   28   71                                                  
CONECT   22   15   29   72                                                  
CONECT   23   16   30   73                                                  
CONECT   24    5   47   48                                                  
CONECT   25    6   47   49                                                  
CONECT   26   19   31   56                                                  
CONECT   27   20   32   57                                                  
CONECT   28   21   33   58                                                  
CONECT   29   22   34   59                                                  
CONECT   30   23   38   60                                                  
CONECT   31   26   35   61                                                  
CONECT   32   27   36   62                                                  
CONECT   33   28   37   63                                                  
CONECT   34   29   39   64                                                  
CONECT   35   31   41   65                                                  
CONECT   36   32   42   66                                                  
CONECT   37   33   43   67                                                  
CONECT   38   30   40   74                                                  
CONECT   39   34   44   75                                                  
CONECT   40   38   45   76                                                  
CONECT   41   35   69   74                                                  
CONECT   42   36   70   75                                                  
CONECT   43   37   71   76                                                  
CONECT   44   39   72   77                                                  
CONECT   45   40   73   78                                                  
CONECT   46   48   68   77                                                  
CONECT   47    2    7   24   25                                             
CONECT   48    3    8   24   46                                             
CONECT   49    9   11   17   25                                             
CONECT   50   10   17   18   78                                             
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   46                                                            
CONECT   69   19   41                                                       
CONECT   70   20   42                                                       
CONECT   71   21   43                                                       
CONECT   72   22   44                                                       
CONECT   73   23   45                                                       
CONECT   74   38   41                                                       
CONECT   75   39   42                                                       
CONECT   76   40   43                                                       
CONECT   77   44   46                                                       
CONECT   78   45   50                                                       
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END
Download

3D PDB for HMDB0034948 (Rebaudioside D)

COMPND    HMDB0034948
HETATM    1  C1  UNL     1      -2.114   0.800   3.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.564   0.754   2.545  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.164   0.350   2.171  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.218  -0.144   0.774  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.288  -1.544   0.625  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.408  -1.609  -0.393  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.450  -0.503  -0.185  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.649  -0.833  -0.979  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.767  -2.379  -1.037  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.938  -0.412  -0.352  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.913   0.100   0.777  1.00  0.00           O  
HETATM   12  O2  UNL     1       6.179  -0.559  -0.956  1.00  0.00           O  
HETATM   13  C11 UNL     1       7.373  -0.130  -0.297  1.00  0.00           C  
HETATM   14  O3  UNL     1       7.925   0.859  -1.048  1.00  0.00           O  
HETATM   15  C12 UNL     1       8.580   0.509  -2.190  1.00  0.00           C  
HETATM   16  C13 UNL     1       9.327   1.693  -2.814  1.00  0.00           C  
HETATM   17  O4  UNL     1       9.977   1.310  -3.972  1.00  0.00           O  
HETATM   18  C14 UNL     1       9.508  -0.680  -2.054  1.00  0.00           C  
HETATM   19  O5  UNL     1       9.994  -1.086  -3.294  1.00  0.00           O  
HETATM   20  C15 UNL     1       8.816  -1.847  -1.398  1.00  0.00           C  
HETATM   21  O6  UNL     1       9.768  -2.818  -1.120  1.00  0.00           O  
HETATM   22  C16 UNL     1       8.238  -1.355  -0.096  1.00  0.00           C  
HETATM   23  O7  UNL     1       9.295  -1.117   0.760  1.00  0.00           O  
HETATM   24  C17 UNL     1       9.371  -1.868   1.886  1.00  0.00           C  
HETATM   25  O8  UNL     1       9.295  -1.044   3.019  1.00  0.00           O  
HETATM   26  C18 UNL     1      10.151   0.014   3.015  1.00  0.00           C  
HETATM   27  C19 UNL     1       9.336   1.279   2.763  1.00  0.00           C  
HETATM   28  O9  UNL     1       8.373   1.457   3.759  1.00  0.00           O  
HETATM   29  C20 UNL     1      11.229  -0.041   1.978  1.00  0.00           C  
HETATM   30  O10 UNL     1      12.321   0.703   2.487  1.00  0.00           O  
HETATM   31  C21 UNL     1      11.748  -1.412   1.688  1.00  0.00           C  
HETATM   32  O11 UNL     1      12.118  -1.468   0.363  1.00  0.00           O  
HETATM   33  C22 UNL     1      10.733  -2.517   1.965  1.00  0.00           C  
HETATM   34  O12 UNL     1      10.921  -2.849   3.317  1.00  0.00           O  
HETATM   35  C23 UNL     1       3.535  -0.404  -2.393  1.00  0.00           C  
HETATM   36  C24 UNL     1       2.436   0.542  -2.729  1.00  0.00           C  
HETATM   37  C25 UNL     1       2.158   1.546  -1.643  1.00  0.00           C  
HETATM   38  C26 UNL     1       1.850   0.850  -0.319  1.00  0.00           C  
HETATM   39  C27 UNL     1       2.390   1.754   0.746  1.00  0.00           C  
HETATM   40  C28 UNL     1       0.339   0.748  -0.289  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.383   2.046  -0.378  1.00  0.00           C  
HETATM   42  C30 UNL     1      -1.352   2.297   0.741  1.00  0.00           C  
HETATM   43  C31 UNL     1      -2.139   1.092   1.184  1.00  0.00           C  
HETATM   44  O13 UNL     1      -3.472   1.318   1.319  1.00  0.00           O  
HETATM   45  C32 UNL     1      -4.161   1.634   0.191  1.00  0.00           C  
HETATM   46  O14 UNL     1      -4.600   2.992   0.222  1.00  0.00           O  
HETATM   47  C33 UNL     1      -5.400   3.212   1.349  1.00  0.00           C  
HETATM   48  C34 UNL     1      -5.709   4.708   1.339  1.00  0.00           C  
HETATM   49  O15 UNL     1      -6.385   5.025   0.145  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.674   2.397   1.282  1.00  0.00           C  
HETATM   51  O16 UNL     1      -6.641   1.468   2.322  1.00  0.00           O  
HETATM   52  C36 UNL     1      -6.647   1.684  -0.061  1.00  0.00           C  
HETATM   53  O17 UNL     1      -7.705   0.889  -0.289  1.00  0.00           O  
HETATM   54  C37 UNL     1      -8.505   1.181  -1.368  1.00  0.00           C  
HETATM   55  O18 UNL     1      -9.760   1.531  -0.801  1.00  0.00           O  
HETATM   56  C38 UNL     1     -10.581   2.194  -1.675  1.00  0.00           C  
HETATM   57  C39 UNL     1     -12.018   1.876  -1.228  1.00  0.00           C  
HETATM   58  O19 UNL     1     -12.237   0.522  -1.277  1.00  0.00           O  
HETATM   59  C40 UNL     1     -10.352   1.809  -3.102  1.00  0.00           C  
HETATM   60  O20 UNL     1     -11.614   1.873  -3.738  1.00  0.00           O  
HETATM   61  C41 UNL     1      -9.845   0.408  -3.261  1.00  0.00           C  
HETATM   62  O21 UNL     1      -9.386   0.269  -4.576  1.00  0.00           O  
HETATM   63  C42 UNL     1      -8.798   0.008  -2.271  1.00  0.00           C  
HETATM   64  O22 UNL     1      -7.652  -0.497  -2.865  1.00  0.00           O  
HETATM   65  C43 UNL     1      -5.383   0.807   0.004  1.00  0.00           C  
HETATM   66  O23 UNL     1      -5.631  -0.023   1.120  1.00  0.00           O  
HETATM   67  C44 UNL     1      -5.748  -1.365   0.772  1.00  0.00           C  
HETATM   68  O24 UNL     1      -7.089  -1.742   0.960  1.00  0.00           O  
HETATM   69  C45 UNL     1      -7.315  -3.068   0.659  1.00  0.00           C  
HETATM   70  C46 UNL     1      -7.147  -3.363  -0.795  1.00  0.00           C  
HETATM   71  O25 UNL     1      -7.397  -4.725  -0.981  1.00  0.00           O  
HETATM   72  C47 UNL     1      -6.544  -3.990   1.554  1.00  0.00           C  
HETATM   73  O26 UNL     1      -5.758  -4.909   0.887  1.00  0.00           O  
HETATM   74  C48 UNL     1      -5.697  -3.166   2.475  1.00  0.00           C  
HETATM   75  O27 UNL     1      -4.779  -3.953   3.189  1.00  0.00           O  
HETATM   76  C49 UNL     1      -4.863  -2.171   1.663  1.00  0.00           C  
HETATM   77  O28 UNL     1      -4.271  -1.346   2.655  1.00  0.00           O  
HETATM   78  C50 UNL     1      -1.732  -0.167   0.462  1.00  0.00           C  
HETATM   79  H1  UNL     1      -3.139   1.112   3.846  1.00  0.00           H  
HETATM   80  H2  UNL     1      -1.553   0.526   4.602  1.00  0.00           H  
HETATM   81  H3  UNL     1       0.068  -0.513   2.843  1.00  0.00           H  
HETATM   82  H4  UNL     1       0.444   1.224   2.378  1.00  0.00           H  
HETATM   83  H5  UNL     1      -0.490  -2.248   0.260  1.00  0.00           H  
HETATM   84  H6  UNL     1       0.606  -1.903   1.610  1.00  0.00           H  
HETATM   85  H7  UNL     1       0.987  -1.630  -1.394  1.00  0.00           H  
HETATM   86  H8  UNL     1       1.900  -2.584  -0.204  1.00  0.00           H  
HETATM   87  H9  UNL     1       2.748  -0.654   0.906  1.00  0.00           H  
HETATM   88  H10 UNL     1       4.792  -2.533  -1.513  1.00  0.00           H  
HETATM   89  H11 UNL     1       3.079  -2.818  -1.762  1.00  0.00           H  
HETATM   90  H12 UNL     1       3.853  -2.830  -0.058  1.00  0.00           H  
HETATM   91  H13 UNL     1       7.049   0.301   0.672  1.00  0.00           H  
HETATM   92  H14 UNL     1       7.818   0.211  -2.947  1.00  0.00           H  
HETATM   93  H15 UNL     1      10.075   2.022  -2.049  1.00  0.00           H  
HETATM   94  H16 UNL     1       8.656   2.539  -2.992  1.00  0.00           H  
HETATM   95  H17 UNL     1      10.913   1.628  -3.922  1.00  0.00           H  
HETATM   96  H18 UNL     1      10.374  -0.351  -1.448  1.00  0.00           H  
HETATM   97  H19 UNL     1       9.269  -1.015  -3.980  1.00  0.00           H  
HETATM   98  H20 UNL     1       8.058  -2.316  -2.053  1.00  0.00           H  
HETATM   99  H21 UNL     1       9.634  -3.640  -1.642  1.00  0.00           H  
HETATM  100  H22 UNL     1       7.625  -2.171   0.332  1.00  0.00           H  
HETATM  101  H23 UNL     1       8.601  -2.640   2.015  1.00  0.00           H  
HETATM  102  H24 UNL     1      10.601   0.176   4.038  1.00  0.00           H  
HETATM  103  H25 UNL     1       8.919   1.321   1.756  1.00  0.00           H  
HETATM  104  H26 UNL     1      10.042   2.144   2.880  1.00  0.00           H  
HETATM  105  H27 UNL     1       7.572   1.930   3.466  1.00  0.00           H  
HETATM  106  H28 UNL     1      10.927   0.526   1.048  1.00  0.00           H  
HETATM  107  H29 UNL     1      13.051   0.101   2.789  1.00  0.00           H  
HETATM  108  H30 UNL     1      12.673  -1.634   2.280  1.00  0.00           H  
HETATM  109  H31 UNL     1      12.366  -0.593  -0.018  1.00  0.00           H  
HETATM  110  H32 UNL     1      10.868  -3.377   1.309  1.00  0.00           H  
HETATM  111  H33 UNL     1      11.877  -2.720   3.593  1.00  0.00           H  
HETATM  112  H34 UNL     1       3.479  -1.301  -3.056  1.00  0.00           H  
HETATM  113  H35 UNL     1       4.547   0.041  -2.667  1.00  0.00           H  
HETATM  114  H36 UNL     1       1.511   0.042  -3.028  1.00  0.00           H  
HETATM  115  H37 UNL     1       2.761   1.143  -3.620  1.00  0.00           H  
HETATM  116  H38 UNL     1       1.287   2.140  -1.978  1.00  0.00           H  
HETATM  117  H39 UNL     1       2.990   2.287  -1.528  1.00  0.00           H  
HETATM  118  H40 UNL     1       1.727   2.628   0.950  1.00  0.00           H  
HETATM  119  H41 UNL     1       2.683   1.233   1.675  1.00  0.00           H  
HETATM  120  H42 UNL     1       3.320   2.226   0.345  1.00  0.00           H  
HETATM  121  H43 UNL     1       0.106   0.196  -1.259  1.00  0.00           H  
HETATM  122  H44 UNL     1      -0.994   2.147  -1.328  1.00  0.00           H  
HETATM  123  H45 UNL     1       0.274   2.949  -0.416  1.00  0.00           H  
HETATM  124  H46 UNL     1      -2.113   3.058   0.399  1.00  0.00           H  
HETATM  125  H47 UNL     1      -0.807   2.803   1.566  1.00  0.00           H  
HETATM  126  H48 UNL     1      -3.556   1.610  -0.748  1.00  0.00           H  
HETATM  127  H49 UNL     1      -4.789   3.017   2.231  1.00  0.00           H  
HETATM  128  H50 UNL     1      -4.765   5.288   1.328  1.00  0.00           H  
HETATM  129  H51 UNL     1      -6.321   5.021   2.189  1.00  0.00           H  
HETATM  130  H52 UNL     1      -5.808   4.831  -0.643  1.00  0.00           H  
HETATM  131  H53 UNL     1      -7.514   3.103   1.378  1.00  0.00           H  
HETATM  132  H54 UNL     1      -6.368   1.848   3.178  1.00  0.00           H  
HETATM  133  H55 UNL     1      -6.508   2.480  -0.811  1.00  0.00           H  
HETATM  134  H56 UNL     1      -8.220   2.034  -1.972  1.00  0.00           H  
HETATM  135  H57 UNL     1     -10.455   3.304  -1.513  1.00  0.00           H  
HETATM  136  H58 UNL     1     -12.691   2.489  -1.833  1.00  0.00           H  
HETATM  137  H59 UNL     1     -12.063   2.208  -0.150  1.00  0.00           H  
HETATM  138  H60 UNL     1     -12.506   0.191  -0.393  1.00  0.00           H  
HETATM  139  H61 UNL     1      -9.735   2.566  -3.610  1.00  0.00           H  
HETATM  140  H62 UNL     1     -11.975   2.805  -3.717  1.00  0.00           H  
HETATM  141  H63 UNL     1     -10.744  -0.268  -3.204  1.00  0.00           H  
HETATM  142  H64 UNL     1      -9.986   0.757  -5.207  1.00  0.00           H  
HETATM  143  H65 UNL     1      -9.232  -0.817  -1.633  1.00  0.00           H  
HETATM  144  H66 UNL     1      -7.801  -0.521  -3.834  1.00  0.00           H  
HETATM  145  H67 UNL     1      -5.343   0.172  -0.903  1.00  0.00           H  
HETATM  146  H68 UNL     1      -5.549  -1.434  -0.307  1.00  0.00           H  
HETATM  147  H69 UNL     1      -8.412  -3.237   0.882  1.00  0.00           H  
HETATM  148  H70 UNL     1      -6.160  -3.140  -1.219  1.00  0.00           H  
HETATM  149  H71 UNL     1      -7.913  -2.779  -1.355  1.00  0.00           H  
HETATM  150  H72 UNL     1      -8.375  -4.852  -0.861  1.00  0.00           H  
HETATM  151  H73 UNL     1      -7.229  -4.593   2.220  1.00  0.00           H  
HETATM  152  H74 UNL     1      -6.157  -5.832   0.884  1.00  0.00           H  
HETATM  153  H75 UNL     1      -6.310  -2.563   3.190  1.00  0.00           H  
HETATM  154  H76 UNL     1      -4.726  -3.659   4.125  1.00  0.00           H  
HETATM  155  H77 UNL     1      -4.060  -2.704   1.145  1.00  0.00           H  
HETATM  156  H78 UNL     1      -4.937  -0.768   3.080  1.00  0.00           H  
HETATM  157  H79 UNL     1      -1.894  -0.107  -0.631  1.00  0.00           H  
HETATM  158  H80 UNL     1      -2.193  -1.033   0.931  1.00  0.00           H  
CONECT    1    2    2   79   80
CONECT    2    3   43
CONECT    3    4   81   82
CONECT    4    5   40   78
CONECT    5    6   83   84
CONECT    6    7   85   86
CONECT    7    8   38   87
CONECT    8    9   10   35
CONECT    9   88   89   90
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   22   91
CONECT   14   15
CONECT   15   16   18   92
CONECT   16   17   93   94
CONECT   17   95
CONECT   18   19   20   96
CONECT   19   97
CONECT   20   21   22   98
CONECT   21   99
CONECT   22   23  100
CONECT   23   24
CONECT   24   25   33  101
CONECT   25   26
CONECT   26   27   29  102
CONECT   27   28  103  104
CONECT   28  105
CONECT   29   30   31  106
CONECT   30  107
CONECT   31   32   33  108
CONECT   32  109
CONECT   33   34  110
CONECT   34  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39   40
CONECT   39  118  119  120
CONECT   40   41  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44   78
CONECT   44   45
CONECT   45   46   65  126
CONECT   46   47
CONECT   47   48   50  127
CONECT   48   49  128  129
CONECT   49  130
CONECT   50   51   52  131
CONECT   51  132
CONECT   52   53   65  133
CONECT   53   54
CONECT   54   55   63  134
CONECT   55   56
CONECT   56   57   59  135
CONECT   57   58  136  137
CONECT   58  138
CONECT   59   60   61  139
CONECT   60  140
CONECT   61   62   63  141
CONECT   62  142
CONECT   63   64  143
CONECT   64  144
CONECT   65   66  145
CONECT   66   67
CONECT   67   68   76  146
CONECT   68   69
CONECT   69   70   72  147
CONECT   70   71  148  149
CONECT   71  150
CONECT   72   73   74  151
CONECT   73  152
CONECT   74   75   76  153
CONECT   75  154
CONECT   76   77  155
CONECT   77  156
CONECT   78  157  158
END
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SMILES for HMDB0034948 (Rebaudioside D)

CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)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 HMDB0034948 (Rebaudioside D)

InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3
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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-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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 acidGenerator
Rebaudioside DMeSH
Chemical FormulaC50H80O28
Average Molecular Weight1129.1534
Monoisotopic Molecular Weight1128.483611976
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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 Number63279-13-0
SMILES
CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)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/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3
InChI KeyRPYRMTHVSUWHSV-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 ParentsNot Available
SubstituentsNot Available
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 Point283 - 286 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility23 g/LALOGPS
logP-1.9ALOGPS
logP-5.7ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area453.28 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity250.98 m³·mol⁻¹ChemAxon
Polarizability114.59 ųChemAxon
Number of Rings9ChemAxon
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]-359.59330932474
DeepCCS[M+Na]+333.61330932474
AllCCS[M+H]+302.332859911
AllCCS[M+H-H2O]+303.132859911
AllCCS[M+NH4]+301.432859911
AllCCS[M+Na]+301.132859911
AllCCS[M-H]-330.432859911
AllCCS[M+Na-2H]-336.132859911
AllCCS[M+HCOO]-342.432859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 10V, Positive-QTOFsplash10-029m-0704109648-34f353958e870f7551af2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 20V, Positive-QTOFsplash10-0m2m-0404409486-063d999a1c0f9062d3692016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 40V, Positive-QTOFsplash10-0w4u-3605417495-a57a65ac8d1310df811d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 10V, Negative-QTOFsplash10-0ay1-2900005386-a3a7cc9d878fa22583772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 20V, Negative-QTOFsplash10-0ads-4901004434-4b7149ef7fbccf4a81222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 40V, Negative-QTOFsplash10-0fb9-9800204071-5a124e542e5f383afefc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 10V, Negative-QTOFsplash10-004i-1900000001-1d1e46688e043a1cd6f12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 20V, Negative-QTOFsplash10-0fb9-9300000000-2d6166e283a26d2d77302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 40V, Negative-QTOFsplash10-0609-9000000114-bcb96e4aeb4150eb18ae2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 10V, Positive-QTOFsplash10-004i-2900004004-ed6e35c04fe6cba758442021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 20V, Positive-QTOFsplash10-004i-2911103012-8028c0d6939c70069b782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rebaudioside D 40V, Positive-QTOFsplash10-0a6r-9101100000-11694f752e2de0b7a8252021-09-24Wishart 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 IDFDB013541
KNApSAcK IDC00036203
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15631736
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.