Structure Database (LMSD)

Common Name
Amorphigenin O-vicianoside
Systematic Name
Synonyms
  • Amorphin
LM ID
LMPK12060003
Formula
C34H40O16
Exact Mass
Calculate m/z
704.23164
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CMQOKNQYLSMKJC-ABEMJNOASA-N
InChi (Click to copy)
InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24+,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1
SMILES (Click to copy)
C(CO[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)CO2)O1)([C@@H]1OC2C=CC3C(=O)[C@@]4([H])C5C(OC[C@@]4([H])OC=3C=2C1)=CC(OC)=C(OC)C=5)=C

Other Databases

METABOLOMICS ID
FLIF1LGF0002
PubChem CID
11480084

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 7
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 607.96
Topological Polar Surface Area 231.87
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 16
logP 3.25
Molar Refractivity 174.17

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Created at
-
Updated at
11th Jan 2022