Structure Database (LMSD)

Systematic Name
3α,24-dihydroxylup-20(29)-en-28-oic acid
Synonyms
LM ID
LMPR0106140009
Formula
C30H48O4
Exact Mass
Calculate m/z
472.35526
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)
HXWLKAXCQLXHML-JWWFTRONSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/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)[C@]3([H])[C@@]1([H])CC[C@]1([H])[C@@]3(C)CC[C@@H](O)[C@@](CO)(C)[C@]3([H])CC[C@@]21C

Other Databases

PubChem CID
145954081

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 495.64
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.63
Molar Refractivity 135.03

Admin

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