Structure Database (LMSD)

Common Name
Rebaudioside H
Systematic Name
Synonyms
LM ID
LMPR01040134
Status
Active
Exact Mass
Calculate m/z
1112.488705
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
UYOANCNCPRFKOY-PGTJKNIJSA-N
InChi (Click to copy)
InChI=1S/C50H80O27/c1-18-12-49-10-6-24-47(3,8-5-9-48(24,4)46(67)76-43-36(65)33(62)29(58)22(15-53)71-43)25(49)7-11-50(18,17-49)77-45-40(39(30(59)23(16-54)72-45)74-42-35(64)32(61)28(57)21(14-52)70-42)75-44-37(66)38(26(55)19(2)68-44)73-41-34(63)31(60)27(56)20(13-51)69-41/h19-45,51-66H,1,5-17H2,2-4H3/t19-,20+,21+,22+,23+,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,47+,48+,49+,50-/m0/s1
SMILES (Click to copy)
[C@@]123CC([C@](O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O)C)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O)CO)(CC[C@@]1([H])[C@]1(C)CCC[C@@](C)(C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=O)[C@@]1([H])CC2)C3)=C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Stevia rebaudiana (#55670)
Magnoliopsida (#3398)
Steviol glycosides: chemical diversity, metabolism, and function.,
J Nat Prod, 2013
Pubmed ID: 23713723

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 9
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 994.37
Topological Polar Surface Area 443.40
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 27
logP 2.32
Molar Refractivity 265.52

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Created at
22nd Apr 2021
Updated at
22nd Apr 2021