LIPID MAPS

Structure Database (LMSD)

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Systematic Name

12β, 20S,24R-trihydroxydammar-25-en-3-one

Synonyms

LM ID

LMPR01060033

Formula

C₃₀H₅₀O₄

Exact Mass

Calculate m/z

474.37091

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Walsura (#2625570)

Magnoliopsida (#3398)

Triterpenoids from Walsura trichostemon.,
J Nat Med, 2021

Pubmed ID: 33481181

String Representations

InChiKey (Click to copy)

OXZPLXVDJQSTLO-GRKAWUNASA-N

InChi (Click to copy)

InChI=1S/C30H50O4/c1-18(2)20(31)10-16-30(8,34)19-9-14-29(7)25(19)21(32)17-23-27(5)13-12-24(33)26(3,4)22(27)11-15-28(23,29)6/h19-23,25,31-32,34H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23+,25-,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@@](C)(O)CC[C@@H](O)C(C)=C)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)C1=O

Other Databases

PubChem CID

171118658

Calculated Physicochemical Properties

Heavy Atoms 34

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 508.00

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 6.54

Molar Refractivity 137.61

Admin

Created at

26th Feb 2021

Updated at