Structure Database (LMSD)

Common Name
Isocaviunin 7-O-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12050438
Formula
C31H38O18
Exact Mass
Calculate m/z
698.20582
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
GDKJKYQGMIFYJT-FGJBEURYSA-N
InChi (Click to copy)
InChI=1S/C31H38O18/c1-41-14-7-16(43-3)15(42-2)5-11(14)12-9-45-29-20(21(12)34)13(33)6-17(28(29)44-4)47-31-27(40)25(38)23(36)19(49-31)10-46-30-26(39)24(37)22(35)18(8-32)48-30/h5-7,9,18-19,22-27,30-33,35-40H,8,10H2,1-4H3/t18-,19-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)O1)C1C=C(O)C2C(=O)C(C3C(OC)=CC(OC)=C(OC)C=3)=COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIAFLGS0002
PubChem CID
102077547

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 587.46
Topological Polar Surface Area 270.03
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 18
logP 2.54
Molar Refractivity 169.03

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Created at
-
Updated at
21st Sep 2021