Structure Database (LMSD)

Common Name
Precatorin III
Systematic Name
Synonyms
LM ID
LMPK12110998
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ACQJLHGCCNJDOD-QZAYOKFUSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-37-15-7-16-18(13(31)6-14(39-16)11-2-4-12(30)5-3-11)21(33)19(15)23-24(22(34)20(32)17(8-28)40-23)41-26-25(35)27(36,9-29)10-38-26/h2-7,17,20,22-26,28-30,32-36H,8-10H2,1H3/t17-,20-,22+,23+,24-,25+,26+,27-/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)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FCACS0029
PubChem CID
10698422

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.62
Molar Refractivity 142.33

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Created at
-
Updated at
5th Jan 2022