LIPID MAPS

Structure Database (LMSD)

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Systematic Name

12β,20S,-trihydroxydammar-3,25-dione

Synonyms

LM ID

LMPR01060035

Formula

C₂₉H₄₈O₄

Exact Mass

Calculate m/z

460.35526

Status

Active

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)

ZLCNNRLOGZWAND-SSSMDOENSA-N

InChi (Click to copy)

InChI=1S/C29H48O4/c1-18(30)9-8-13-29(7,33)19-10-15-28(6)24(19)20(31)17-22-26(4)14-12-23(32)25(2,3)21(26)11-16-27(22,28)5/h19-22,24,31,33H,8-17H2,1-7H3/t19-,20+,21-,22+,24-,26-,27+,28+,29-/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)CCCC(C)=O)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)C1=O

Other Databases

PubChem CID

171118660

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 490.70

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 6.29

Molar Refractivity 131.57

Admin

Created at

26th Feb 2021

Updated at