Structure Database (LMSD)

H HO O O H
Common Name
17beta,21beta-epoxy-16alpha-ethoxyhopan-3beta-ol
Systematic Name
Synonyms
LM ID
LMPR0106190001
Formula
C32H54O3
Exact Mass
Calculate m/z
486.407295
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Hopane triterpenoids [PR010619]

String Representations

InChiKey (Click to copy)
VXGFTFVZVXNHMW-YXSZZDAOSA-N
InChi (Click to copy)
InChI=1S/C32H54O3/c1-10-34-25-19-30(9)23(29(8)17-18-31(20(2)3)32(25,29)35-31)12-11-22-27(6)15-14-24(33)26(4,5)21(27)13-16-28(22,30)7/h20-25,33H,10-19H2,1-9H3/t21?,22-,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@]4([H])[C@@]5(C)CC[C@]6(O[C@@]56[C@H](OCC)C[C@@]4(C)[C@]3(C)CCC2C(C)(C)[C@H]1O)C(C)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Centaurea ptosimopappoides (#363446)
Magnoliopsida (#3398)
Triterpenoids.,
Nat Prod Rep, 2000
Pubmed ID: 11072894

Other Databases

PubChem CID
42608296

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 6
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 514.37
Topological Polar Surface Area 41.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.83
Molar Refractivity 143.58

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Created at
-
Updated at
23rd Jul 2021