Structure Database (LMSD)

Common Name
Precatorin II
Systematic Name
Synonyms
LM ID
LMPK12111339
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WRJOTXXNFMIKBB-GBWJUEJFSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-38-21-17(19(34)16-13(32)7-14(41-22(16)25(21)39-2)11-3-5-12(31)6-4-11)23-24(20(35)18(33)15(8-29)42-23)43-27-26(36)28(37,9-30)10-40-27/h3-7,15,18,20,23-24,26-27,29-31,33-37H,8-10H2,1-2H3/t15-,18-,20+,23+,24-,26+,27+,28-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@](CO)(O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(OC)=C(OC)C=2O1

Other Databases

METABOLOMICS ID
FL3FFACS0003
PubChem CID
10603751

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.63
Molar Refractivity 148.88

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Created at
-
Updated at
27th Dec 2021