Structure Database (LMSD)

Common Name
Derieliptoside C
Systematic Name
Synonyms
LM ID
LMPK12060087
Formula
C30H36O13
Exact Mass
Calculate m/z
604.215595
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)
CRZDVLTYGYHJTG-NVPANKJRSA-N
InChi (Click to copy)
InChI=1S/C30H36O13/c1-13(11-40-29-26(34)25(33)24(32)22(10-31)42-29)18-7-15-17(41-18)6-5-14-27(15)43-23-12-39-19-9-21(37-3)20(36-2)8-16(19)30(23,35)28(14)38-4/h5-6,8-9,18,22-26,28-29,31-35H,1,7,10-12H2,2-4H3/t18-,22+,23+,24+,25-,26+,28-,29+,30+/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](OC)C=1C=C2

Other Databases

PubChem CID
171117863

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 527.39
Topological Polar Surface Area 183.27
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 2.97
Molar Refractivity 151.58

Admin

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