LIPID MAPS

Structure Database (LMSD)

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Common Name

Panaxadiol

Systematic Name

20R,25-Epoxydammarane-3bet3,12β-diol

Synonyms

LM ID

LMPR0106080019

Formula

C₃₀H₅₂O₃

Exact Mass

Calculate m/z

460.391645

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PVLHOJXLNBFHDX-XHJPDDKBSA-N

InChi (Click to copy)

InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30+/m0/s1

SMILES (Click to copy)

C1C[C@]2(C)[C@@]3([H])C[C@@H](O)[C@]4([H])[C@@]([H])([C@]5(CCCC(C)(C)O5)C)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Panax notoginseng (#44586)

Magnoliopsida (#3398)

Panaxadiol und Panaxatriol-Monohydrat,
Acta Cryst C, 1986

DOI: 10.1107/S0108270186095343

Other Databases

PubChem CID

73498

PDB ID

88K

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 5

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 492.13

Topological Polar Surface Area 51.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 7.89

Molar Refractivity 135.86

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Created at

9th Jun 2022

Updated at