Structure Database (LMSD)

Systematic Name
3α,23-O-isopropylidenyl-3α,23-dihydroxylup-20(29)-en-28-oic acid
Synonyms
LM ID
LMPR0106140011
Formula
C33H52O4
Exact Mass
Calculate m/z
512.38656
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
QSOINUFDMMDDSM-WFDXPPQNSA-N
InChi (Click to copy)
InChI=1S/C33H52O4/c1-20(2)21-11-16-33(27(34)35)18-17-31(7)22(26(21)33)9-10-24-29(5)14-13-25-30(6,19-36-28(3,4)37-25)23(29)12-15-32(24,31)8/h21-26H,1,9-19H2,2-8H3,(H,34,35)/t21-,22+,23+,24+,25+,26+,29-,30-,31+,32+,33-/m0/s1
SMILES (Click to copy)
[C@@]12(C)CC[C@@]3(C(O)=O)CC[C@@]([H])(C(=C)C)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@H]4OC(C)(C)OC[C@@]4(C)[C@]3([H])CC[C@@]21C

Other Databases

PubChem CID
171119001

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 6
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 535.18
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 8.72
Molar Refractivity 147.35

Admin

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