Structure Database (LMSD)

Common Name
Acevaltrate
Systematic Name
4-[(acetyloxy)methyl]-7-[(3-methylbutanoyl)oxy]-7,7a-dihydro-2H-spiro[cyclopenta[c]pyran-1,2'-oxirane]-2-yl 3-(acetyloxy)-3-methylbutanoate
Synonyms
LM ID
LMFA07010774
Formula
C24H32O10
Exact Mass
Calculate m/z
480.19955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Iridoid, 10-alkyliridoid and secoiridoid monoterpenoids [PR010207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Valeriana pseudofficinalis (#323661)
Magnoliopsida (#3398)
Sesquiterpene and iridoids from Valeriana pseudofficinalis roots,
Chem Nat Comp, 2009

String Representations

InChiKey (Click to copy)
FWKBQAVMKVZEOT-STCFVSJZSA-N
InChi (Click to copy)
InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1
SMILES (Click to copy)
CC(OC(=O)C)(CC(O[C@@H]1[C@]2(CO2)[C@@]2([H])[C@H](OC(CC(C)C)=O)OC=C(COC(C)=O)C2=C1)=O)C

Other Databases

Wikipedia
Acevaltrate
KEGG ID
C16752
HMDB ID
HMDB0034494
CHEBI ID
80704
PubChem CID
65717

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 458.74
Topological Polar Surface Area 129.03
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 4.06
Molar Refractivity 118.76

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Created at
-
Updated at
15th Jun 2023