LIPID MAPS

Structure Database (LMSD)

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Common Name

Panaxatriol

Systematic Name

20R,25-Epoxydammarane-3β,6α,12β-triol

Synonyms

LM ID

LMPR0106080020

Formula

C₃₀H₅₂O₄

Exact Mass

Calculate m/z

476.38656

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

QFJUYMMIBFBOJY-UXZRXANASA-N

InChi (Click to copy)

InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,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)C[C@@H](O)[C@@]2([H])C(C)(C)[C@H]1O

Other Databases

CHEBI ID

169087

PubChem CID

73599

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 5

Aromatic Rings

Rotatable Bonds 1

Van der Waals Molecular Volume 500.92

Topological Polar Surface Area 71.99

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 7.14

Molar Refractivity 137.76

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Created at

9th Jun 2022

Updated at