Structure Database (LMSD)

Common Name
Amorphigenol O-vicianoside
Systematic Name
2-Hydroxy-2- (1,2,6a,12a-tetrahydro-8,9-dimethoxy-12H- [ 1 ] benzopyrano [ 4,3-b ] furo [ 3,2-f ] [ 1,4 ] benzodioxin-2-yl) propyl 6-O-α-L-arabinopyranosyl-β-D-glucopyranoside
Synonyms
  • Amorphol
LM ID
LMPK12060006
Formula
C34H42O17
Exact Mass
Calculate m/z
722.242205
Status
Active
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)
KGNQFVOROXFGAU-NMRFADIGSA-N
InChi (Click to copy)
InChI=1S/C34H42O17/c1-34(12-35,51-33-30(42)28(40)27(39)22(50-33)11-47-32-29(41)26(38)16(36)9-46-32)23-7-15-17(48-23)5-4-13-25(37)24-14-6-19(43-2)20(44-3)8-18(14)45-10-21(24)49-31(13)15/h4-6,8,16,21-24,26-30,32-33,35-36,38-42H,7,9-12H2,1-3H3/t16-,21+,22+,23+,24-,26-,27+,28-,29+,30+,32-,33-,34?/m0/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)CO2)O1)C([C@@H]1OC2C=CC3C(=O)[C@@]4([H])C5C(OC[C@@]4([H])OC=3C=2C1)=CC(OC)=C(OC)C=5)(CO)C

Other Databases

METABOLOMICS ID
FLIF1LGF0005
PubChem CID
44257398

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 7
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 619.39
Topological Polar Surface Area 252.10
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 17
logP 2.73
Molar Refractivity 176.16

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Created at
-
Updated at
8th Oct 2024