Structure Database (LMSD)

Common Name
Dulcoside A
Systematic Name
Synonyms
LM ID
LMPR01040131
Formula
C38H60O17
Exact Mass
Calculate m/z
788.383055
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

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

String Representations

InChiKey (Click to copy)
CANAPGLEBDTCAF-NTIPNFSCSA-N
InChi (Click to copy)
InChI=1S/C38H60O17/c1-16-12-37-10-6-20-35(3,8-5-9-36(20,4)34(49)54-32-29(48)26(45)23(42)18(13-39)51-32)21(37)7-11-38(16,15-37)55-33-30(27(46)24(43)19(14-40)52-33)53-31-28(47)25(44)22(41)17(2)50-31/h17-33,39-48H,1,5-15H2,2-4H3/t17-,18+,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,35+,36+,37+,38-/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)O)C)O)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

Other Databases

CHEBI ID
186967
PubChem CID
72941582

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 7
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 723.59
Topological Polar Surface Area 280.96
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 3.24
Molar Refractivity 194.16

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