Structure Database (LMSD)

Common Name
Viscumneoside V
Systematic Name
Synonyms
LM ID
LMPK12140437
Formula
C32H40O19
Exact Mass
Calculate m/z
728.216385
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
Viscum coloratum (#159976)
Magnoliopsida (#3398)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
HUBUCUOTSSVULF-UZTVYBTHSA-N
InChi (Click to copy)
InChI=1S/C32H40O19/c1-44-19-4-13(2-3-15(19)35)18-7-17(37)22-16(36)5-14(6-20(22)49-18)48-28-25(24(39)23(38)21(8-33)50-28)51-30-27(41)32(43,12-47-30)11-46-29-26(40)31(42,9-34)10-45-29/h2-6,18,21,23-30,33-36,38-43H,7-12H2,1H3/t18-,21+,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m0/s1
SMILES (Click to copy)
C1C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@](CO[C@H]4[C@H](O)[C@](CO)(O)CO4)(O)CO3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2O[C@H](C3C=C(OC)C(O)=CC=3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
132859
METABOLOMICS ID
FL2FADGS0004
PubChem CID
71718795

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 614.73
Topological Polar Surface Area 301.49
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 1.50
Molar Refractivity 170.86

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Created at
-
Updated at
24th Jan 2022