Structure Database (LMSD)

Common Name
Shatavarin VII
Systematic Name
3-O-{[β-d-glucopyranosyl(1-2)][α-l-rhamnopyranosyl(1-4)]-β-d-glucopyranosyl}-5β-spirost-25(27)-en-3β-ol
Synonyms
LM ID
LMST01070037
Formula
Exact Mass
Calculate m/z
884.476955
Status
Curated


Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagus racemosus (#272846)
Magnoliopsida (#3398)
Steroidal saponins from the roots of Asparagus racemosus.,
Phytochemistry, 2008
Pubmed ID: 17936315

String Representations

InChiKey (Click to copy)
GTHFQEMYVCDXKR-CSZPLYFWSA-N
InChi (Click to copy)
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-41-36(53)34(51)32(49)28(16-46)58-41)37(54)38(29(17-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h20-42,46-54H,1,6-18H2,2-5H3/t20-,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+/m0/s1
SMILES (Click to copy)
O[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O[C@H]1CC[C@@]2([C@@]3([C@@]([C@]4([C@](CC3)([C@@H]3[C@H](C4)O[C@@]4(OCC(=C)CC4)[C@H]3C)C)[H])([H])CC[C@@]2(C1)[H])[H])C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 9
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 822.61
Topological Polar Surface Area 266.26
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 6.22
Molar Refractivity 224.88

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Created at
13th Aug 2024
Updated at
13th Aug 2024