Structure Database (LMSD)

Common Name
Sagittatoside B
Systematic Name
Synonyms
LM ID
LMPK12112005
Formula
C32H38O14
Exact Mass
Calculate m/z
646.226161
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/
Epimedium sagittatum (#253616)
Magnoliopsida (#3398)
Flavonol glycosides from Epimedium sagittatum,
Phytochemistry, 1988

String Representations

InChiKey (Click to copy)
BVDGQVAUJNUPGW-JGSSSOFVSA-N
InChi (Click to copy)
InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m0/s1
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC(C3C=CC(OC)=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

CHEBI ID
187243
METABOLOMICS ID
FL5FABGI0003
PubChem CID
10146160

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 566.96
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.82
Molar Refractivity 165.75

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Created at
-
Updated at
7th Jan 2022