LIPID MAPS

Structure Database (LMSD)

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Systematic Name

25-O-methyl-12β, 20S-dihydroxydammar-23-en-3-one

Synonyms

LM ID

LMPR01060032

Formula

C₃₁H₅₂O₄

Exact Mass

Calculate m/z

488.38656

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)

SKEWJCVODSNRJK-LIAFLOLMSA-N

InChi (Click to copy)

InChI=1S/C31H52O4/c1-26(2,35-9)14-10-15-31(8,34)20-11-17-30(7)25(20)21(32)19-23-28(5)16-13-24(33)27(3,4)22(28)12-18-29(23,30)6/h10,14,20-23,25,32,34H,11-13,15-19H2,1-9H3/b14-10+/t20-,21+,22-,23+,25-,28-,29+,30+,31-/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)C/C=C/C(OC)(C)C)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)C1=O

Other Databases

PubChem CID

171118657

Calculated Physicochemical Properties

Heavy Atoms 35

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 525.30

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 7.19

Molar Refractivity 142.40

Admin

Created at

26th Feb 2021

Updated at