Structure Database (LMSD)

Common Name
Dolichin A
Systematic Name
Synonyms
LM ID
LMPK12070014
Formula
C20H20O5
Exact Mass
Calculate m/z
340.131075
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Vigna cylindrica (#3091605)
Magnoliopsida (#3398)
Dolichins A and B, two pterocarpans from bacteria-treated leaves of Dolichos biflorus,
Phytochemistry, 1981

String Representations

InChiKey (Click to copy)
LRCYZCCKRIVTHN-VPWXQRGCSA-N
InChi (Click to copy)
InChI=1S/C20H20O5/c1-10(2)17(23)8-14-16(22)6-5-12-15-9-24-18-7-11(21)3-4-13(18)20(15)25-19(12)14/h3-7,15,17,20-23H,1,8-9H2,2H3/t15-,17+,20-/m0/s1
SMILES (Click to copy)
C1(O)C=CC2[C@]3([H])OC4=C(C[C@@H](O)C(C)=C)C(O)=CC=C4[C@]3([H])COC=2C=1

Other Databases

METABOLOMICS ID
FLID1ANI0004
PubChem CID
44257432

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 308.79
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.76
Molar Refractivity 93.35

Admin

Created at
-
Updated at
11th Jan 2022