Structure Database (LMSD)

Common Name
Viscumneoside I
Systematic Name
Synonyms
LM ID
LMPK12140581
Formula
C27H32O15
Exact Mass
Calculate m/z
596.174125
Status
Active
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
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HGMGIRJXPKZTBP-VPRNXFLXSA-N
InChi (Click to copy)
InChI=1S/C27H32O15/c1-37-17-4-11(2-3-15(17)41-26-24(35)27(36,9-29)10-38-26)16-7-14(31)20-13(30)5-12(6-18(20)40-16)39-25-23(34)22(33)21(32)19(8-28)42-25/h2-6,16,19,21-26,28-30,32-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24+,25+,26+,27-/m0/s1
SMILES (Click to copy)
C1C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2O[C@H](C3C=C(OC)C(O[C@H]4OC[C@](CO)(O)[C@@H]4O)=CC=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FCDGS0001
PubChem CID
42608078

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 1.25
Molar Refractivity 141.79

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Created at
-
Updated at
26th Oct 2021