Structure Database (LMSD)

Common Name
Acuminatoside
Systematic Name
Synonyms
LM ID
LMPK12112017
Formula
C45H60O24
Exact Mass
Calculate m/z
984.347461
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 acuminatum (#253612)
Magnoliopsida (#3398)
New tetrasaccharide flavonol glycoside from Epimedium acuminatum,
J Nat Prod, 1992
Pubmed ID: 1517740

String Representations

InChiKey (Click to copy)
NXXVKOAEAAJROE-DIHYDDBASA-N
InChi (Click to copy)
InChI=1S/C45H60O24/c1-15(2)6-11-20-22(63-45-41(34(57)29(52)24(14-47)65-45)69-43-36(59)32(55)28(51)23(13-46)64-43)12-21(48)25-30(53)39(37(66-38(20)25)18-7-9-19(60-5)10-8-18)67-44-40(33(56)27(50)17(4)62-44)68-42-35(58)31(54)26(49)16(3)61-42/h6-10,12,16-17,23-24,26-29,31-36,40-52,54-59H,11,13-14H2,1-5H3/t16-,17-,23+,24+,26-,27-,28+,29+,31+,32-,33+,34-,35+,36+,40+,41+,42-,43-,44-,45+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=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)[C@H](C)O4)[C@H](O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FABGI0015
PubChem CID
20834270

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 855.04
Topological Polar Surface Area 384.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 24
logP 3.94
Molar Refractivity 241.83

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Created at
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Updated at
9th Jan 2022