Structure Database (LMSD)

Systematic Name
3-O-(Glcb1-3Glcb1-4(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3β-ol
Synonyms
  • 3-O-(beta-D-glucopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-4)-[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranosyl)-26-O-(beta-D-glucopyranosyl)-(25R)-spirost-5-ene-3beta,22,26-triol
  • Zingiberen newsaponin
LM ID
LMST01080056
Status
Active
Exact Mass
Calculate m/z
1046.52978
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)
XJOTXMLDNWCDRH-HAUZKCKMSA-N
InChi (Click to copy)
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)[C@H](O)[C@@H](CO)O5)[C@@H](CO)O4)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]3[C@@H]([C@]4(OC[C@H](C)CC4)O[C@H]3C[C@@]21[H])C)[H]

References

Reference
The Dioscorea genus: a review of bioactive steroid saponins
Marc Sautour, Anne-Claire Mitaine-Offer and Marie-Aleth Lacaille-Dubois
J Nat Med (2007) 61:91-101

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dioscorea zingiberensis (#325984)
Magnoliopsida (#3398)
The Dioscorea genus: a review of bioactive steroid saponins,
J Nat Med, 2007

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 10
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 958.00
Topological Polar Surface Area 347.48
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 22
logP 5.76
Molar Refractivity 260.56

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Created at
-
Updated at
3rd Sep 2021