Structure Database (LMSD)

Common Name
Sagittatin A
Systematic Name
Synonyms
LM ID
LMPK12111876
Formula
C32H38O18
Exact Mass
Calculate m/z
710.205821
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)
MRMCTOUWTYMNOX-DETDWBCYSA-N
InChi (Click to copy)
InChI=1S/C32H38O18/c1-10-19(36)23(40)26(43)31(45-10)47-14-7-15(34)18-17(8-14)48-27(12-3-5-13(33)6-4-12)28(22(18)39)49-32-29(24(41)20(37)11(2)46-32)50-30-25(42)21(38)16(35)9-44-30/h3-8,10-11,16,19-21,23-26,29-38,40-43H,9H2,1-2H3/t10-,11-,16+,19-,20-,21-,23+,24+,25+,26+,29+,30-,31-,32-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0040
PubChem CID
21607144

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 6
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 592.40
Topological Polar Surface Area 294.10
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 2.94
Molar Refractivity 171.61

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Created at
-
Updated at
6th Jan 2022