Structure Database (LMSD)

Common Name
Derieliptoside A
Systematic Name
Synonyms
LM ID
LMPK12060085
Formula
C29H34O13
Exact Mass
Calculate m/z
590.199945
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Derris elliptica (#56063)
Magnoliopsida (#3398)
Three new rotenoids from the stems of Derris elliptica and their anti-microbial activity.,
Nat Prod Res, 2023
Pubmed ID: 36214693

String Representations

InChiKey (Click to copy)
SFNXYXPFXFEMOK-RYPGCSBRSA-N
InChi (Click to copy)
InChI=1S/C29H34O13/c1-12(10-39-28-25(33)24(32)23(31)21(9-30)41-28)17-6-14-16(40-17)5-4-13-26(14)42-22-11-38-18-8-20(37-3)19(36-2)7-15(18)29(22,35)27(13)34/h4-5,7-8,17,21-25,27-28,30-35H,1,6,9-11H2,2-3H3/t17-,21+,22-,23+,24-,25+,27-,28+,29+/m0/s1
SMILES (Click to copy)
C12O[C@H](C(CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=C)CC=1C1O[C@@]3([H])COC4C(=CC(OC)=C(OC)C=4)[C@]3(O)[C@@H](O)C=1C=C2

Other Databases

PubChem CID
171117861

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 6
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 510.09
Topological Polar Surface Area 194.27
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.31
Molar Refractivity 146.79

Admin

Created at
10th Aug 2023
Updated at
10th Aug 2023