Structure Database (LMSD)

Common Name
Alatanin 2
Systematic Name
3-[[6-O-β-D-Glucopyranosyl-4-O-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-β-D-glucopyranosyl]oxy]-3'-methoxyanthocyanidin-4',7-diol
Synonyms
LM ID
LMPK12010247
Formula
C39H43O20
Exact Mass
Calculate m/z
831.234775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Dioscorea alata (#55571)
Magnoliopsida (#3398)
Two acylated anthocyanins from Dioscorea alata,
Phytochemistry, 1990

String Representations

InChiKey (Click to copy)
GHSMFVLHRTWFOO-KLPWMTLUSA-O
InChi (Click to copy)
InChI=1S/C39H42O20/c1-51-23-10-17(5-6-20(23)42)36-26(13-19-21(43)11-18(41)12-22(19)55-36)56-39-35(50)33(48)37(28(58-39)15-54-38-34(49)32(47)31(46)27(14-40)57-38)59-29(44)7-4-16-8-24(52-2)30(45)25(9-16)53-3/h4-13,27-28,31-35,37-40,46-50H,14-15H2,1-3H3,(H3-,41,42,43,44,45)/p+1/t27-,28-,31-,32+,33-,34-,35-,37-,38-,39-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C4C=C(OC)C(O)=C(OC)C=4)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AADGL0016
PubChem CID
44256852

Calculated Physicochemical Properties

Heavy Atoms 59
Rings 6
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 708.30
Topological Polar Surface Area 308.65
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 20
logP 3.93
Molar Refractivity 204.85

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Created at
-
Updated at
18th Nov 2024