Structure Database (LMSD)

Systematic Name
3α,23-dihydroxy-30-oxolup-20(29)-en-28-oic acid
Synonyms
LM ID
LMPR0106140010
Status
Active
Exact Mass
Calculate m/z
486.334525
Formula
C30H46O5
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Lupane triterpenoids [PR010614]

String Representations

InChiKey (Click to copy)
QFMLBJPCQONEAF-UMQPZAPUSA-N
InChi (Click to copy)
InChI=1S/C30H46O5/c1-18(16-31)19-8-13-30(25(34)35)15-14-28(4)20(24(19)30)6-7-22-26(2)11-10-23(33)27(3,17-32)21(26)9-12-29(22,28)5/h16,19-24,32-33H,1,6-15,17H2,2-5H3,(H,34,35)/t19-,20+,21+,22+,23+,24+,26-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3(C(O)=O)CC[C@@]([H])(C(=C)C=O)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]21C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phoradendron vernicosum (#136782)
Magnoliopsida (#3398)
Two new triterpenoid fatty acid esters from Schefflera barteri Harms (Araliaceae),
Nat Prod Res., 2020
Pubmed ID: 33203260

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 501.79
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.81
Molar Refractivity 135.42

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Created at
18th Nov 2020
Updated at
18th Nov 2020