Structure Database (LMSD)

Common Name
Odoroside H
Systematic Name
3β-O-(d-digitalosyl)-14β-hydroxy-5β-card-20(22)-enolide
Synonyms
LM ID
LMST01120029
Formula
C30H46O8
Exact Mass
Calculate m/z
534.31927
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nerium oleander (#63479)
Magnoliopsida (#3398)
Cardenolides from the methanolic extract of Nerium oleander leaves possessing central nervous system depressant activity in mice.,
J Nat Prod, 1997
Pubmed ID: 9214727

String Representations

InChiKey (Click to copy)
VPUNMTHWNSJUOG-HYDVPRFCSA-N
InChi (Click to copy)
InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18-,19+,20-,21+,22-,24+,25-,26+,27+,28+,29-,30+/m1/s1
SMILES (Click to copy)
C1C[C@H](O[C@H]2[C@H](O)[C@@H](OC)[C@@H](O)[C@@H](C)O2)C[C@@]2([H])CC[C@@]3([H])[C@]4(CC[C@H](C5=CC(=O)OC5)[C@@]4(C)CC[C@]3([H])[C@@]12C)O

Other Databases

PubChem CID
205840

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 518.44
Topological Polar Surface Area 118.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 5.40
Molar Refractivity 141.81

Admin

Created at
15th Dec 2021
Updated at
15th Dec 2021