Structure Database (LMSD)

Common Name
Sagittain B
Systematic Name
Synonyms
LM ID
LMPK12111903
Formula
C34H40O19
Exact Mass
Calculate m/z
752.216385
Status
Active
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)
XPOMJTXGTOOETR-YVMZVHGFSA-N
InChi (Click to copy)
InChI=1S/C34H40O19/c1-11-21(39)24(42)26(44)33(47-11)50-16-8-17(37)20-19(9-16)51-29(14-4-6-15(36)7-5-14)30(23(20)41)53-34-27(45)31(28(12(2)48-34)49-13(3)35)52-32-25(43)22(40)18(38)10-46-32/h4-9,11-12,18,21-22,24-28,31-34,36-40,42-45H,10H2,1-3H3/t11-,12-,18+,21-,22-,24+,25+,26+,27+,28-,31-,32-,33-,34-/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](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](OC(=O)C)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAAGS0067
PubChem CID
44258973

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 633.15
Topological Polar Surface Area 300.17
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 3.51
Molar Refractivity 181.16

Admin

Created at
-
Updated at
9th Jan 2022