LIPID MAPS

Structure Database (LMSD)

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Common Name

Brahucin B

Systematic Name

1β,3β,23,24-trihydroxyolean-28,13β-olide

Synonyms

LM ID

LMPR0106150049

Formula

C₃₀H₄₈O₆

Exact Mass

Calculate m/z

504.34509

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Spiraea (#23224)

Magnoliopsida (#3398)

Brahucins A and B, new triterpene lactones from Spiraea brahuica,
Asian Nat Prod Res, 2020

Pubmed ID: 33307789

String Representations

InChiKey (Click to copy)

UXIGWKBPPYIROL-GZRNYYDCSA-N

InChi (Click to copy)

InChI=1S/C30H48O6/c1-24(2)10-12-28-13-11-26(4)25(3)8-6-19-27(5,21(33)14-22(34)29(19,16-31)17-32)18(25)7-9-30(26,20(28)15-24)36-23(28)35/h18-22,31-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,25+,26-,27+,28-,30-/m0/s1

SMILES (Click to copy)

[C@@]12([C@]3(C)CC[C@]45C(=O)O[C@]3([C@]4([H])CC(C)(C)CC5)CC[C@]1([H])[C@]1(C)[C@]([H])([C@@](CO)(CO)[C@@H](O)C[C@H]1O)CC2)C

Other Databases

PubChem CID

171119395

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 6

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 503.50

Topological Polar Surface Area 109.29

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 5.25

Molar Refractivity 137.13

Admin

Created at

15th Dec 2020

Updated at