Structure Database (LMSD)

Common Name
neriifolin
Systematic Name
3β-(6-deoxy-3-O-methyl-α-L-glucopyranosyloxy)-14-hydroxy-5β-card-20(22)-enolide
Synonyms
  • Digitoxigenin 3-(alpha-L-thevetoside)
  • Neriifolin
LM ID
LMST01120021
Formula
C30H46O8
Exact Mass
Calculate m/z
534.31927
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

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

String Representations

InChiKey (Click to copy)
VPUNMTHWNSJUOG-BAOINKAISA-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-/m0/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)CC[C@]32O)C[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]2O)C1

Other Databases

KEGG ID
C08876
CHEBI ID
7522
PubChem CID
441867

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 6
Aromatic Rings 0
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

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Created at
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Updated at
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