LIPID MAPS

Structure Database (LMSD)

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Systematic Name

lup-20(29)-ene-3α-27-diol

Synonyms

LM ID

LMPR0106140012

Formula

C₃₀H₅₀O₂

Exact Mass

Calculate m/z

442.38108

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

XHOGEOQSRLNKKB-MUDSBDPBSA-N

InChi (Click to copy)

InChI=1S/C30H50O2/c1-19(2)20-10-13-27(5)16-17-30(18-31)21(25(20)27)8-9-23-28(6)14-12-24(32)26(3,4)22(28)11-15-29(23,30)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22-,23+,24+,25+,27+,28-,29+,30-/m0/s1

SMILES (Click to copy)

C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC[C@]2([C@@]4([C@](CC[C@@]32CO)(C)CC[C@H]4C(C)=C)[H])[H])C(C)(C)[C@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Pyrus communis (#23211)

Magnoliopsida (#3398)

Triterpenoids from the stembark of Pyrus communis.,
Nat Prod Res, 2003

Pubmed ID: 14577699

Other Databases

PubChem CID

11744095

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 5

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 480.70

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 7.57

Molar Refractivity 133.06

Admin

Created at

18th Dec 2020

Updated at