Structure Database (LMSD)

Common Name
antioside
Systematic Name
3β-(6-deoxy-α-L-mannopyranosyloxy)-5,12β,14-trihydroxy-5β-card-20(22)-enolide
Synonyms
  • Antiogenin 3-O-alpha-L-rhamnoside
  • Antioside
LM ID
LMST01120016
Status
Active
Exact Mass
Calculate m/z
552.29345
Formula


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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)
VRDSLDHRGHMDAC-KDCJLTIJSA-N
InChi (Click to copy)
InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)19-11-20(30)27(3)17(15-10-21(31)37-13-15)6-9-29(27,36)18(19)5-8-28(26,35)12-16/h10,14,16-20,22-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@](O)(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@@]2(C)[C@]3(O)CC[C@]2([H])C2COC(=O)C=2)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C1

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 6
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 518.72
Topological Polar Surface Area 170.28
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 3.40
Molar Refractivity 140.89

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Created at
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Updated at
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