Structure Database (LMSD)

Common Name
Viscumneoside III
Systematic Name
Synonyms
LM ID
LMPK12140434
Formula
C27H32O15
Exact Mass
Calculate m/z
596.174125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viscum coloratum (#159976)
Magnoliopsida (#3398)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
BYALYZGUSBVZQP-JTMXOKNDSA-N
InChi (Click to copy)
InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16?,19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO)(O)CO3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=CC=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FADGS0001
PubChem CID
11968306

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 505.43
Topological Polar Surface Area 240.50
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 1.60
Molar Refractivity 141.69

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Created at
-
Updated at
24th Jan 2022