Structure Database (LMSD)

Common Name
Alatanin C
Systematic Name
Synonyms
LM ID
LMPK12010146
Formula
C38H41O20
Exact Mass
Calculate m/z
817.219125
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/

String Representations

InChiKey (Click to copy)
UOEASSRAYLSNGX-GRFZEYSCSA-O
InChi (Click to copy)
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)44)3-6-28(43)53-13-26-30(45)32(47)34(49)37(57-26)54-14-27-31(46)33(48)35(50)38(58-27)56-25-12-18-20(41)10-17(39)11-22(18)55-36(25)16-4-5-19(40)21(42)9-16/h3-12,26-27,30-35,37-38,45-50H,13-14H2,1-2H3,(H4-,39,40,41,42,43,44)/p+1/t26-,27-,30-,31-,32+,33+,34-,35-,37-,38-/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC3C(C4C=C(O)C(O)=CC=4)=[O+]C4C=C(O)C=C(O)C=4C=3)O2)O1)(=O)/C=C/C1C=C(OC)C(O)=C(OC)C=1

Other Databases

METABOLOMICS ID
FL7AACGL0037
PubChem CID
44256751

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 691.00
Topological Polar Surface Area 319.65
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 3.63
Molar Refractivity 199.96

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Created at
-
Updated at
21st Dec 2021